MMsINC Database Search


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MMsINC code: MMs01079328

Type: Neutral
Formula: C₁₈H₁₇NO₄

SMILES:

O(C(=O)CNC(=O)Cc1ccccc1)CC(=O)c1ccccc1

InChI:

InChI=1/C18H17NO4/c20-16(15-9-5-2-6-10-15)13-23-18(22)12-19-17(21)11-14-7-3-1-4-8-14/h1-10H,11-13H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1036 kcal/mol

Physical Properties
Molecular Weight: 311.337 g/mol	logS: -4.0999	SlogP: 1.77137	Reactive groups: 1

Topological Properties
Globularity: 0.0228723	Sterimol/B1: 3.21683	Sterimol/B2: 3.61712	Sterimol/B3: 3.61919
Sterimol/B4: 4.59382	Sterimol/L: 21.1062

Surface and Volume Properties
Accessible surface: 599.134	Positive charged surface: 351.135	Negative charged surface: 247.999	Volume: 299.875
Hydrophobic surface: 471.302	Hydrophilic surface: 127.832

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.