MMsINC Database Search


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MMsINC code: MMs02031735

Type: Neutral
Formula: C₂₀H₁₇NO₄

SMILES:

O1c2c(C=C(C(=O)Nc3cc(OC)ccc3)C1=O)cccc2CC=C

InChI:

InChI=1/C20H17NO4/c1-3-6-13-7-4-8-14-11-17(20(23)25-18(13)14)19(22)21-15-9-5-10-16(12-15)24-2/h3-5,7-12H,1,6H2,2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0581 kcal/mol

Physical Properties
Molecular Weight: 335.359 g/mol	logS: -5.98556	SlogP: 3.36477	Reactive groups: 0

Topological Properties
Globularity: 0.046424	Sterimol/B1: 2.83747	Sterimol/B2: 4.12236	Sterimol/B3: 4.72386
Sterimol/B4: 4.96764	Sterimol/L: 18.0698

Surface and Volume Properties
Accessible surface: 597.251	Positive charged surface: 365.412	Negative charged surface: 231.839	Volume: 318
Hydrophobic surface: 459.778	Hydrophilic surface: 137.473

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.