MMsINC Database Search


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MMsINC code: MMs01001183

Type: Ionized
Formula: C₂₁H₂₂NO₃-

SMILES:

O(CCn1cc(c2c1cccc2)C(=O)[O-])c1cc(ccc1C(C)C)C

InChI:

InChI=1/C21H23NO3/c1-14(2)16-9-8-15(3)12-20(16)25-11-10-22-13-18(21(23)24)17-6-4-5-7-19(17)22/h4-9,12-14H,10-11H2,1-3H3,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0235 kcal/mol

Physical Properties
Molecular Weight: 336.411 g/mol	logS: -5.30819	SlogP: 3.78202	Reactive groups: 0

Topological Properties
Globularity: 0.148282	Sterimol/B1: 1.97814	Sterimol/B2: 5.18502	Sterimol/B3: 5.53063
Sterimol/B4: 8.88792	Sterimol/L: 15.6405

Surface and Volume Properties
Accessible surface: 625.702	Positive charged surface: 368.909	Negative charged surface: 251.294	Volume: 344.25
Hydrophobic surface: 485.106	Hydrophilic surface: 140.596

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

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:

MMs01001182
CHEMDIV-ZINC06721556