MMsINC Database Search


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MMsINC code: MMs01703708

Type: Neutral
Formula: C₁₈H₁₇NO₄

SMILES:

O1CCC(NC(=O)COc2ccc(cc2)-c2ccccc2)C1=O

InChI:

InChI=1/C18H17NO4/c20-17(19-16-10-11-22-18(16)21)12-23-15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-9,16H,10-12H2,(H,19,20)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.227 kcal/mol

Physical Properties
Molecular Weight: 311.337 g/mol	logS: -4.79299	SlogP: 2.1641	Reactive groups: 0

Topological Properties
Globularity: 0.0140576	Sterimol/B1: 3.2651	Sterimol/B2: 3.43353	Sterimol/B3: 3.52037
Sterimol/B4: 5.18632	Sterimol/L: 19.7915

Surface and Volume Properties
Accessible surface: 577.133	Positive charged surface: 324.222	Negative charged surface: 241.84	Volume: 295.375
Hydrophobic surface: 460.146	Hydrophilic surface: 116.987

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.