MMsINC Database Search


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MMsINC code: MMs03093277

Type: Ionized
Formula: C₁₇H₂₄NO₃+

SMILES:

O(C(=O)C(CO)c1ccccc1)C1C2[NH+](C(CC1)CC2)C

InChI:

InChI=1/C17H23NO3/c1-18-13-7-9-15(18)16(10-8-13)21-17(20)14(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/p+1/t13-,14-,15+,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1865 kcal/mol

Physical Properties
Molecular Weight: 290.383 g/mol	logS: -2.47836	SlogP: 0.5138	Reactive groups: 0

Topological Properties
Globularity: 0.107389	Sterimol/B1: 3.06466	Sterimol/B2: 3.65233	Sterimol/B3: 4.26614
Sterimol/B4: 5.67848	Sterimol/L: 15.5106

Surface and Volume Properties
Accessible surface: 547.223	Positive charged surface: 400.893	Negative charged surface: 146.33	Volume: 296.875
Hydrophobic surface: 452.6	Hydrophilic surface: 94.623

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 4

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:

MMs03093276
PUBCHEM-ZINC04127924