MMsINC Database Search


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MMsINC code: MMs01474895

Type: Neutral
Formula: C₁₇H₁₆ClNO₄

SMILES:

Clc1cc(C(OCC(=O)Nc2ccccc2C)=O)c(OC)cc1

InChI:

InChI=1/C17H16ClNO4/c1-11-5-3-4-6-14(11)19-16(20)10-23-17(21)13-9-12(18)7-8-15(13)22-2/h3-9H,10H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4575 kcal/mol

Physical Properties
Molecular Weight: 333.771 g/mol	logS: -4.70818	SlogP: 3.45252	Reactive groups: 0

Topological Properties
Globularity: 0.0134201	Sterimol/B1: 2.2164	Sterimol/B2: 2.57557	Sterimol/B3: 3.2771
Sterimol/B4: 8.27747	Sterimol/L: 16.8576

Surface and Volume Properties
Accessible surface: 588.538	Positive charged surface: 342.633	Negative charged surface: 245.905	Volume: 303.125
Hydrophobic surface: 516.574	Hydrophilic surface: 71.964

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.