MMsINC Database Search


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MMsINC code: MMs01728732

Type: Neutral
Formula: C₁₇H₁₃NO₃

SMILES:

O1N=C(\C(=C\c2ccc(OC)cc2)\C1=O)c1ccccc1

InChI:

InChI=1/C17H13NO3/c1-20-14-9-7-12(8-10-14)11-15-16(18-21-17(15)19)13-5-3-2-4-6-13/h2-11H,1H3/b15-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.74 kcal/mol

Physical Properties
Molecular Weight: 279.295 g/mol	logS: -5.10739	SlogP: 3.0397	Reactive groups: 0

Topological Properties
Globularity: 0.035486	Sterimol/B1: 2.52643	Sterimol/B2: 3.67171	Sterimol/B3: 4.16357
Sterimol/B4: 4.89517	Sterimol/L: 16.8319

Surface and Volume Properties
Accessible surface: 501.643	Positive charged surface: 289.959	Negative charged surface: 211.684	Volume: 266
Hydrophobic surface: 421.785	Hydrophilic surface: 79.858

Pharmacophoric Properties
Hydrogen bond donors: 0	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.