MMsINC Database Search


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MMsINC code: MMs00534128

Type: Neutral
Formula: C₁₇H₁₄ClNO₃

SMILES:

Clc1ccc(cc1)COCCN1C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C17H14ClNO3/c18-13-7-5-12(6-8-13)11-22-10-9-19-16(20)14-3-1-2-4-15(14)17(19)21/h1-8H,9-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.999 kcal/mol

Physical Properties
Molecular Weight: 315.756 g/mol	logS: -4.57956	SlogP: 3.4192	Reactive groups: 0

Topological Properties
Globularity: 0.0931778	Sterimol/B1: 2.83834	Sterimol/B2: 3.83842	Sterimol/B3: 4.25262
Sterimol/B4: 6.80018	Sterimol/L: 14.6147

Surface and Volume Properties
Accessible surface: 555.701	Positive charged surface: 293.801	Negative charged surface: 261.9	Volume: 288.5
Hydrophobic surface: 481.935	Hydrophilic surface: 73.766

Pharmacophoric Properties
Hydrogen bond donors: 0	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.