MMsINC Database Search


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MMsINC code: MMs02232861

Type: Neutral
Formula: C₁₅H₁₃NO₂

SMILES:

Oc1cc2c3C=C(Cc3ccc2cc1)CC(=O)N

InChI:

InChI=1/C15H13NO2/c16-15(18)7-9-5-11-2-1-10-3-4-12(17)8-14(10)13(11)6-9/h1-4,6,8,17H,5,7H2,(H2,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.163 kcal/mol

Physical Properties
Molecular Weight: 239.274 g/mol	logS: -4.04758	SlogP: 2.36027	Reactive groups: 0

Topological Properties
Globularity: 0.0400752	Sterimol/B1: 2.95429	Sterimol/B2: 3.21125	Sterimol/B3: 4.48288
Sterimol/B4: 5.3836	Sterimol/L: 14.1869

Surface and Volume Properties
Accessible surface: 461.324	Positive charged surface: 288.11	Negative charged surface: 162.143	Volume: 230.625
Hydrophobic surface: 303.422	Hydrophilic surface: 157.902

Pharmacophoric Properties
Hydrogen bond donors: 2	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.