MMsINC Database Search


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MMsINC code: MMs02920192

Type: Neutral
Formula: C₁₇H₁₇NO₃

SMILES:

O(Cc1ccccc1)C(=O)CNC(=O)Cc1ccccc1

InChI:

InChI=1/C17H17NO3/c19-16(11-14-7-3-1-4-8-14)18-12-17(20)21-13-15-9-5-2-6-10-15/h1-10H,11-13H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9236 kcal/mol

Physical Properties
Molecular Weight: 283.327 g/mol	logS: -3.76855	SlogP: 2.35507	Reactive groups: 1

Topological Properties
Globularity: 0.045131	Sterimol/B1: 2.1093	Sterimol/B2: 3.61803	Sterimol/B3: 3.62098
Sterimol/B4: 4.98627	Sterimol/L: 19.1065

Surface and Volume Properties
Accessible surface: 572.976	Positive charged surface: 346.667	Negative charged surface: 226.309	Volume: 283
Hydrophobic surface: 477.491	Hydrophilic surface: 95.485

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.