MMsINC Database Search


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MMsINC code: MMs00017517

Type: Neutral
Formula: C₁₄H₁₃NO₂

SMILES:

OC(=O)C1(N)Cc2c3c(C1)cccc3ccc2

InChI:

InChI=1/C14H13NO2/c15-14(13(16)17)7-10-5-1-3-9-4-2-6-11(8-14)12(9)10/h1-6H,7-8,15H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4554 kcal/mol

Physical Properties
Molecular Weight: 227.263 g/mol	logS: -3.16886	SlogP: 1.72044	Reactive groups: 0

Topological Properties
Globularity: 0.100314	Sterimol/B1: 2.50985	Sterimol/B2: 3.20507	Sterimol/B3: 3.45576
Sterimol/B4: 7.22622	Sterimol/L: 12.0654

Surface and Volume Properties
Accessible surface: 415.617	Positive charged surface: 242.434	Negative charged surface: 163.784	Volume: 215.625
Hydrophobic surface: 287.166	Hydrophilic surface: 128.451

Pharmacophoric Properties
Hydrogen bond donors: 3	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.