MMsINC Database Search


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MMsINC code: MMs00758964

Type: Neutral
Formula: C₁₄H₁₁NO₂

SMILES:

OCC(=O)n1c2c(c3c1cccc3)cccc2

InChI:

InChI=1/C14H11NO2/c16-9-14(17)15-12-7-3-1-5-10(12)11-6-2-4-8-13(11)15/h1-8,16H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4426 kcal/mol

Physical Properties
Molecular Weight: 225.247 g/mol	logS: -3.60024	SlogP: 2.427	Reactive groups: 0

Topological Properties
Globularity: 0.00876347	Sterimol/B1: 2.37394	Sterimol/B2: 2.37616	Sterimol/B3: 4.82389
Sterimol/B4: 5.88822	Sterimol/L: 11.7015

Surface and Volume Properties
Accessible surface: 420.137	Positive charged surface: 213.764	Negative charged surface: 195.517	Volume: 214.25
Hydrophobic surface: 333.923	Hydrophilic surface: 86.214

Pharmacophoric Properties
Hydrogen bond donors: 1	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.