MMsINC Database Search


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MMsINC code: MMs03314700

Type: Neutral
Formula: C₁₅H₁₃NO₂

SMILES:

O(C(=O)Cn1c2c(c3c1cccc3)cccc2)C

InChI:

InChI=1/C15H13NO2/c1-18-15(17)10-16-13-8-4-2-6-11(13)12-7-3-5-9-14(12)16/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2913 kcal/mol

Physical Properties
Molecular Weight: 239.274 g/mol	logS: -3.82364	SlogP: 3.2339	Reactive groups: 1

Topological Properties
Globularity: 0.0922043	Sterimol/B1: 2.08724	Sterimol/B2: 4.16736	Sterimol/B3: 5.9575
Sterimol/B4: 5.97422	Sterimol/L: 12.4649

Surface and Volume Properties
Accessible surface: 459.766	Positive charged surface: 277.279	Negative charged surface: 172.306	Volume: 236
Hydrophobic surface: 426.562	Hydrophilic surface: 33.204

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.