MMsINC Database Search


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MMsINC code: MMs01552782

Type: Neutral
Formula: C₁₇H₁₆ClNO₄

SMILES:

Clc1cc(C(OCC(=O)Nc2ccccc2CC)=O)c(O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8107 kcal/mol

Physical Properties
Molecular Weight: 333.771 g/mol	logS: -4.81107	SlogP: 3.40347	Reactive groups: 0

Topological Properties
Globularity: 0.0186636	Sterimol/B1: 2.44034	Sterimol/B2: 2.52148	Sterimol/B3: 3.45794
Sterimol/B4: 7.7948	Sterimol/L: 16.7209

Surface and Volume Properties
Accessible surface: 583.466	Positive charged surface: 316.754	Negative charged surface: 266.712	Volume: 301
Hydrophobic surface: 454.302	Hydrophilic surface: 129.164

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.