MMsINC Database Search


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MMsINC code: MMs01331761

Type: Neutral
Formula: C₂₃H₁₉NO₄

SMILES:

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

InChI:

InChI=1/C23H19NO4/c25-15-17-11-13-20(14-12-17)23(27)28-16-21(26)24-22(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-15,22H,16H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3137 kcal/mol

Physical Properties
Molecular Weight: 373.408 g/mol	logS: -5.48109	SlogP: 3.6572	Reactive groups: 1

Topological Properties
Globularity: 0.0776807	Sterimol/B1: 2.10503	Sterimol/B2: 3.58813	Sterimol/B3: 5.01429
Sterimol/B4: 8.71718	Sterimol/L: 19.2725

Surface and Volume Properties
Accessible surface: 674.138	Positive charged surface: 369.407	Negative charged surface: 304.731	Volume: 359.625
Hydrophobic surface: 535.562	Hydrophilic surface: 138.576

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.