MMsINC Database Search


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MMsINC code: MMs01729652

Type: Neutral
Formula: C₁₅H₁₁NO₃

SMILES:

O1c2c(cccc2)C(=O)c2cc(C(=O)C)c(nc12)C

InChI:

InChI=1/C15H11NO3/c1-8-11(9(2)17)7-12-14(18)10-5-3-4-6-13(10)19-15(12)16-8/h3-7H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3327 kcal/mol

Physical Properties
Molecular Weight: 253.257 g/mol	logS: -3.68542	SlogP: 2.92932	Reactive groups: 0

Topological Properties
Globularity: 0.0130234	Sterimol/B1: 2.25042	Sterimol/B2: 2.4302	Sterimol/B3: 2.46798
Sterimol/B4: 6.57516	Sterimol/L: 13.7667

Surface and Volume Properties
Accessible surface: 452.307	Positive charged surface: 258.333	Negative charged surface: 193.974	Volume: 231.625
Hydrophobic surface: 359.614	Hydrophilic surface: 92.693

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.