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PUBCHEM-ZINC05700212

MMsINC code: MMs03352893

Type: Ionized
Formula: C₂₃H₂₆NO₃+

SMILES:

O(C(=O)\C(=C/c1ccccc1)\c1cc(O)ccc1)C1CC2[NH+](C(C1)CC2)C

InChI:

InChI=1/C23H25NO3/c1-24-18-10-11-19(24)15-21(14-18)27-23(26)22(12-16-6-3-2-4-7-16)17-8-5-9-20(25)13-17/h2-9,12-13,18-19,21,25H,10-11,14-15H2,1H3/p+1/b22-12+/t18-,19+,21-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8791 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 364.465 g/mol	logS: -4.66623	SlogP: 2.6841	Reactive groups: 0

Topological Properties
Globularity: 0.0915584	Sterimol/B1: 2.88365	Sterimol/B2: 4.82354	Sterimol/B3: 5.03143
Sterimol/B4: 5.38999	Sterimol/L: 17.4711

Surface and Volume Properties
Accessible surface: 633.316	Positive charged surface: 451.055	Negative charged surface: 182.262	Volume: 372.125
Hydrophobic surface: 524.211	Hydrophilic surface: 109.105

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs03352892
PUBCHEM-ZINC05700212