MMsINC Database Search


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MMsINC code: MMs02287588

Type: Neutral
Formula: C₁₆H₁₃NO₂

SMILES:

O=C1c2c(cc(C)c(c2)C)C(=O)c2nc(ccc12)C

InChI:

InChI=1/C16H13NO2/c1-8-6-12-13(7-9(8)2)16(19)14-11(15(12)18)5-4-10(3)17-14/h4-7H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7441 kcal/mol

Physical Properties
Molecular Weight: 251.285 g/mol	logS: -4.04101	SlogP: 2.78226	Reactive groups: 0

Topological Properties
Globularity: 0.0108414	Sterimol/B1: 2.09757	Sterimol/B2: 2.51211	Sterimol/B3: 3.18984
Sterimol/B4: 5.60539	Sterimol/L: 14.4641

Surface and Volume Properties
Accessible surface: 465.909	Positive charged surface: 263.782	Negative charged surface: 202.128	Volume: 243.25
Hydrophobic surface: 373.958	Hydrophilic surface: 91.951

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.