MMsINC Database Search


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MMsINC code: MMs02216154

Type: Neutral
Formula: C₁₇H₁₆ClNO₄

SMILES:

Clc1cc(C)c(OC(=O)Nc2ccc(cc2)C(OCC)=O)cc1

InChI:

InChI=1/C17H16ClNO4/c1-3-22-16(20)12-4-7-14(8-5-12)19-17(21)23-15-9-6-13(18)10-11(15)2/h4-10H,3H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3985 kcal/mol

Physical Properties
Molecular Weight: 333.771 g/mol	logS: -4.99982	SlogP: 4.43602	Reactive groups: 0

Topological Properties
Globularity: 0.0484674	Sterimol/B1: 3.61967	Sterimol/B2: 3.96472	Sterimol/B3: 4.03341
Sterimol/B4: 4.06637	Sterimol/L: 19.9911

Surface and Volume Properties
Accessible surface: 594.16	Positive charged surface: 322.59	Negative charged surface: 271.57	Volume: 301.75
Hydrophobic surface: 484.706	Hydrophilic surface: 109.454

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