MMsINC Database Search


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MMsINC code: MMs01430790

Type: Neutral
Formula: C₁₇H₁₆ClNO₄

SMILES:

Clc1ccc(cc1)CNC(=O)COC(=O)c1ccc(cc1)CO

InChI:

InChI=1/C17H16ClNO4/c18-15-7-3-12(4-8-15)9-19-16(21)11-23-17(22)14-5-1-13(10-20)2-6-14/h1-8,20H,9-11H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5125 kcal/mol

Physical Properties
Molecular Weight: 333.771 g/mol	logS: -4.21239	SlogP: 2.8383	Reactive groups: 0

Topological Properties
Globularity: 0.0278669	Sterimol/B1: 2.43987	Sterimol/B2: 3.33368	Sterimol/B3: 4.45475
Sterimol/B4: 4.88772	Sterimol/L: 21.4158

Surface and Volume Properties
Accessible surface: 609.605	Positive charged surface: 337.364	Negative charged surface: 272.241	Volume: 302
Hydrophobic surface: 451.236	Hydrophilic surface: 158.369

Pharmacophoric Properties
Hydrogen bond donors: 2	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.