MMsINC Database Search


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MMsINC code: MMs03388978

Type: Neutral
Formula: C₁₈H₁₅NO₂

SMILES:

Oc1c2c(ccc1)c(NC(=O)c1ccc(cc1)C)ccc2

InChI:

InChI=1/C18H15NO2/c1-12-8-10-13(11-9-12)18(21)19-16-6-2-5-15-14(16)4-3-7-17(15)20/h2-11,20H,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.773 kcal/mol

Physical Properties
Molecular Weight: 277.323 g/mol	logS: -5.34472	SlogP: 4.10612	Reactive groups: 0

Topological Properties
Globularity: 0.0147603	Sterimol/B1: 2.55454	Sterimol/B2: 2.62726	Sterimol/B3: 4.22802
Sterimol/B4: 5.79608	Sterimol/L: 16.3833

Surface and Volume Properties
Accessible surface: 515.123	Positive charged surface: 278.772	Negative charged surface: 226.678	Volume: 271.875
Hydrophobic surface: 437.181	Hydrophilic surface: 77.942

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.