MMsINC Database Search


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MMsINC code: MMs00003261

Type: Neutral
Formula: C₁₂H₁₃NO₂

SMILES:

O(C(=O)Cc1c2c([nH]c1)cccc2)CC

InChI:

InChI=1/C12H13NO2/c1-2-15-12(14)7-9-8-13-11-6-4-3-5-10(9)11/h3-6,8,13H,2,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2058 kcal/mol

Physical Properties
Molecular Weight: 203.241 g/mol	logS: -2.44519	SlogP: 2.27347	Reactive groups: 1

Topological Properties
Globularity: 0.0621581	Sterimol/B1: 2.78979	Sterimol/B2: 3.5708	Sterimol/B3: 4.07314
Sterimol/B4: 5.16506	Sterimol/L: 13.6939

Surface and Volume Properties
Accessible surface: 430.973	Positive charged surface: 278.294	Negative charged surface: 149.063	Volume: 204
Hydrophobic surface: 330.009	Hydrophilic surface: 100.964

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.