MMsINC Database Search


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MMsINC code: MMs01474936

Type: Neutral
Formula: C₁₇H₁₆ClNO₄

SMILES:

Clc1cc(C(OCC(=O)NCc2ccccc2)=O)c(OC)cc1

InChI:

InChI=1/C17H16ClNO4/c1-22-15-8-7-13(18)9-14(15)17(21)23-11-16(20)19-10-12-5-3-2-4-6-12/h2-9H,10-11H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3572 kcal/mol

Physical Properties
Molecular Weight: 333.771 g/mol	logS: -4.49175	SlogP: 3.0882	Reactive groups: 0

Topological Properties
Globularity: 0.0294872	Sterimol/B1: 2.5562	Sterimol/B2: 3.61701	Sterimol/B3: 3.61854
Sterimol/B4: 8.6231	Sterimol/L: 18.3002

Surface and Volume Properties
Accessible surface: 608.115	Positive charged surface: 361.81	Negative charged surface: 246.305	Volume: 307.125
Hydrophobic surface: 515.479	Hydrophilic surface: 92.636

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.