MMsINC Database Search


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MMsINC code: MMs01552722

Type: Neutral
Formula: C₁₇H₁₆ClNO₄

SMILES:

Clc1cc(C(OC(C(=O)Nc2cc(ccc2)C)C)=O)c(O)cc1

InChI:

InChI=1/C17H16ClNO4/c1-10-4-3-5-13(8-10)19-16(21)11(2)23-17(22)14-9-12(18)6-7-15(14)20/h3-9,11,20H,1-2H3,(H,19,21)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3356 kcal/mol

Physical Properties
Molecular Weight: 333.771 g/mol	logS: -4.93651	SlogP: 3.53802	Reactive groups: 0

Topological Properties
Globularity: 0.0519097	Sterimol/B1: 2.29699	Sterimol/B2: 3.52305	Sterimol/B3: 5.40804
Sterimol/B4: 6.14243	Sterimol/L: 17.4344

Surface and Volume Properties
Accessible surface: 589.118	Positive charged surface: 309.697	Negative charged surface: 279.422	Volume: 303.625
Hydrophobic surface: 462.352	Hydrophilic surface: 126.766

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.