MMsINC Database Search


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MMsINC code: MMs01245296

Type: Neutral
Formula: C₁₇H₁₄ClNO₃

SMILES:

Clc1cc(NC(=O)C2OC(=O)c3c(C2)cccc3)ccc1C

InChI:

InChI=1/C17H14ClNO3/c1-10-6-7-12(9-14(10)18)19-16(20)15-8-11-4-2-3-5-13(11)17(21)22-15/h2-7,9,15H,8H2,1H3,(H,19,20)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6338 kcal/mol

Physical Properties
Molecular Weight: 315.756 g/mol	logS: -4.84167	SlogP: 3.36859	Reactive groups: 0

Topological Properties
Globularity: 0.0127498	Sterimol/B1: 2.50483	Sterimol/B2: 3.12408	Sterimol/B3: 4.79811
Sterimol/B4: 4.82485	Sterimol/L: 17.3526

Surface and Volume Properties
Accessible surface: 541.65	Positive charged surface: 270.035	Negative charged surface: 271.615	Volume: 281.75
Hydrophobic surface: 443.547	Hydrophilic surface: 98.103

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.