MMsINC Database Search


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MMsINC code: MMs02191017

Type: Neutral
Formula: C₁₂H₁₁NO₂

SMILES:

O=C(C)c1cc2c([nH]cc2C(=O)C)cc1

InChI:

InChI=1/C12H11NO2/c1-7(14)9-3-4-12-10(5-9)11(6-13-12)8(2)15/h3-6,13H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0562 kcal/mol

Physical Properties
Molecular Weight: 201.225 g/mol	logS: -2.29932	SlogP: 2.5731	Reactive groups: 0

Topological Properties
Globularity: 0.0129511	Sterimol/B1: 2.37477	Sterimol/B2: 2.51294	Sterimol/B3: 3.4488
Sterimol/B4: 5.2565	Sterimol/L: 12.7684

Surface and Volume Properties
Accessible surface: 401.43	Positive charged surface: 210.813	Negative charged surface: 184.232	Volume: 196.75
Hydrophobic surface: 279.319	Hydrophilic surface: 122.111

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.