MMsINC Database Search


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MMsINC code: MMs00837830

Type: Ionized
Formula: C₁₂H₁₂NO₃-

SMILES:

O(C)c1cc2c([nH]cc2CCC(=O)[O-])cc1

InChI:

InChI=1/C12H13NO3/c1-16-9-3-4-11-10(6-9)8(7-13-11)2-5-12(14)15/h3-4,6-7,13H,2,5H2,1H3,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.8436 kcal/mol

Physical Properties
Molecular Weight: 218.232 g/mol	logS: -1.8984	SlogP: 0.85897	Reactive groups: 0

Topological Properties
Globularity: 0.0530545	Sterimol/B1: 2.86584	Sterimol/B2: 2.90869	Sterimol/B3: 3.13028
Sterimol/B4: 6.8315	Sterimol/L: 12.2849

Surface and Volume Properties
Accessible surface: 433.275	Positive charged surface: 267.182	Negative charged surface: 160.992	Volume: 208.875
Hydrophobic surface: 281.978	Hydrophilic surface: 151.297

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00837829
CHEMDIV-ZINC00195148