MMsINC Database Search


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MMsINC code: MMs02369214

Type: Neutral
Formula: C₁₅H₁₁NO₃

SMILES:

Oc1c2c([nH]cc2C(=O)c2ccccc2)c(O)cc1

InChI:

InChI=1/C15H11NO3/c17-11-6-7-12(18)14-13(11)10(8-16-14)15(19)9-4-2-1-3-5-9/h1-8,16-18H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3511 kcal/mol

Physical Properties
Molecular Weight: 253.257 g/mol	logS: -3.02369	SlogP: 2.8101	Reactive groups: 0

Topological Properties
Globularity: 0.0227568	Sterimol/B1: 2.63005	Sterimol/B2: 2.70404	Sterimol/B3: 3.69287
Sterimol/B4: 4.93923	Sterimol/L: 14.3954

Surface and Volume Properties
Accessible surface: 455.688	Positive charged surface: 252.435	Negative charged surface: 198.142	Volume: 231.75
Hydrophobic surface: 303.087	Hydrophilic surface: 152.601

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.