MMsINC Database Search


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MMsINC code: MMs03004723

Type: Neutral
Formula: C₁₅H₁₃NO₃

SMILES:

O(NC(=O)c1ccc(cc1)C(=O)c1ccccc1)C

InChI:

InChI=1/C15H13NO3/c1-19-16-15(18)13-9-7-12(8-10-13)14(17)11-5-3-2-4-6-11/h2-10H,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.972 kcal/mol

Physical Properties
Molecular Weight: 255.273 g/mol	logS: -3.85838	SlogP: 2.2088	Reactive groups: 0

Topological Properties
Globularity: 0.0207155	Sterimol/B1: 2.51576	Sterimol/B2: 3.35044	Sterimol/B3: 4.03318
Sterimol/B4: 4.3354	Sterimol/L: 17.1032

Surface and Volume Properties
Accessible surface: 493.616	Positive charged surface: 286.115	Negative charged surface: 207.501	Volume: 244.25
Hydrophobic surface: 393.419	Hydrophilic surface: 100.197

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.