MMsINC Database Search


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MMsINC code: MMs01247003

Type: Neutral
Formula: C₁₇H₁₆ClNO₃

SMILES:

Clc1ccc(cc1)C(OC(C(=O)Nc1ccccc1C)C)=O

InChI:

InChI=1/C17H16ClNO3/c1-11-5-3-4-6-15(11)19-16(20)12(2)22-17(21)13-7-9-14(18)10-8-13/h3-10,12H,1-2H3,(H,19,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9616 kcal/mol

Physical Properties
Molecular Weight: 317.772 g/mol	logS: -4.98501	SlogP: 3.83242	Reactive groups: 0

Topological Properties
Globularity: 0.0328219	Sterimol/B1: 2.82499	Sterimol/B2: 3.20072	Sterimol/B3: 3.25354
Sterimol/B4: 6.71713	Sterimol/L: 17.9369

Surface and Volume Properties
Accessible surface: 569.674	Positive charged surface: 285.493	Negative charged surface: 284.182	Volume: 294.625
Hydrophobic surface: 488.691	Hydrophilic surface: 80.983

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.