MMsINC Database Search


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MMsINC code: MMs00080102

Type: Neutral
Formula: C₁₇H₁₃NO₄

SMILES:

O1c2c(C=C(C(=O)Nc3cc(OC)ccc3)C1=O)cccc2

InChI:

InChI=1/C17H13NO4/c1-21-13-7-4-6-12(10-13)18-16(19)14-9-11-5-2-3-8-15(11)22-17(14)20/h2-10H,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9342 kcal/mol

Physical Properties
Molecular Weight: 295.294 g/mol	logS: -4.8274	SlogP: 2.6363	Reactive groups: 0

Topological Properties
Globularity: 0.0175795	Sterimol/B1: 2.2622	Sterimol/B2: 2.4812	Sterimol/B3: 3.19559
Sterimol/B4: 6.16566	Sterimol/L: 17.0289

Surface and Volume Properties
Accessible surface: 522.421	Positive charged surface: 308.016	Negative charged surface: 214.405	Volume: 270.375
Hydrophobic surface: 421.198	Hydrophilic surface: 101.223

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.