MMsINC Database Search


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MMsINC code: MMs02453885

Type: Neutral
Formula: C₁₈H₁₄N₂O₃

SMILES:

OC1(c2c(NC1=O)cccc2)CC(=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H14N2O3/c21-16(12-10-19-14-7-3-1-5-11(12)14)9-18(23)13-6-2-4-8-15(13)20-17(18)22/h1-8,10,19,23H,9H2,(H,20,22)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0346 kcal/mol

Physical Properties
Molecular Weight: 306.321 g/mol	logS: -3.7779	SlogP: 2.8921	Reactive groups: 0

Topological Properties
Globularity: 0.0497644	Sterimol/B1: 2.95515	Sterimol/B2: 3.27185	Sterimol/B3: 3.457
Sterimol/B4: 5.66827	Sterimol/L: 16.7796

Surface and Volume Properties
Accessible surface: 523.963	Positive charged surface: 284.001	Negative charged surface: 234.119	Volume: 280.875
Hydrophobic surface: 368.78	Hydrophilic surface: 155.183

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.