MMsINC Database Search


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MMsINC code: MMs02260681

Type: Neutral
Formula: C₁₂H₁₃NO₂

SMILES:

O1c2c(cc(C)c(NC)c2)C(=CC1=O)C

InChI:

InChI=1/C12H13NO2/c1-7-5-12(14)15-11-6-10(13-3)8(2)4-9(7)11/h4-6,13H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2125 kcal/mol

Physical Properties
Molecular Weight: 203.241 g/mol	logS: -3.05833	SlogP: 2.35902	Reactive groups: 0

Topological Properties
Globularity: 0.0225585	Sterimol/B1: 2.2573	Sterimol/B2: 2.51187	Sterimol/B3: 2.52023
Sterimol/B4: 7.63599	Sterimol/L: 12.1084

Surface and Volume Properties
Accessible surface: 409.478	Positive charged surface: 266.511	Negative charged surface: 142.967	Volume: 202.25
Hydrophobic surface: 328.811	Hydrophilic surface: 80.667

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.