MMsINC Database Search


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MMsINC code: MMs00632147

Type: Neutral
Formula: C₁₆H₁₃NO₃

SMILES:

O1c2c(C=C(c3cc(N)c(OC)cc3)C1=O)cccc2

InChI:

InChI=1/C16H13NO3/c1-19-15-7-6-10(9-13(15)17)12-8-11-4-2-3-5-14(11)20-16(12)18/h2-9H,17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.962 kcal/mol

Physical Properties
Molecular Weight: 267.284 g/mol	logS: -4.31975	SlogP: 2.737	Reactive groups: 0

Topological Properties
Globularity: 0.0620451	Sterimol/B1: 2.34328	Sterimol/B2: 3.09517	Sterimol/B3: 3.73731
Sterimol/B4: 5.56014	Sterimol/L: 16.3091

Surface and Volume Properties
Accessible surface: 496.509	Positive charged surface: 318.14	Negative charged surface: 178.369	Volume: 252.125
Hydrophobic surface: 379.638	Hydrophilic surface: 116.871

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.