MMsINC Database Search


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MMsINC code: MMs01997486

Type: Neutral
Formula: C₁₄H₁₃NO₄

SMILES:

O1c2c(C=C(C(=O)NCC=C)C1=O)cccc2OC

InChI:

InChI=1/C14H13NO4/c1-3-7-15-13(16)10-8-9-5-4-6-11(18-2)12(9)19-14(10)17/h3-6,8H,1,7H2,2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4624 kcal/mol

Physical Properties
Molecular Weight: 259.261 g/mol	logS: -3.49977	SlogP: 1.2998	Reactive groups: 0

Topological Properties
Globularity: 0.0158419	Sterimol/B1: 2.56372	Sterimol/B2: 2.7062	Sterimol/B3: 2.83278
Sterimol/B4: 6.90087	Sterimol/L: 15.4003

Surface and Volume Properties
Accessible surface: 487.87	Positive charged surface: 303.048	Negative charged surface: 184.823	Volume: 239.625
Hydrophobic surface: 329.056	Hydrophilic surface: 158.814

Pharmacophoric Properties
Hydrogen bond donors: 1	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.