MMsINC Database Search


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MMsINC code: MMs02222331

Type: Neutral
Formula: C₁₅H₁₅Cl₂NO₂

SMILES:

Clc1cc(ccc1Cl)-c1n2c(CCC2)c(CO)c1CO

InChI:

InChI=1/C15H15Cl2NO2/c16-12-4-3-9(6-13(12)17)15-11(8-20)10(7-19)14-2-1-5-18(14)15/h3-4,6,19-20H,1-2,5,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7338 kcal/mol

Physical Properties
Molecular Weight: 312.196 g/mol	logS: -3.66647	SlogP: 4.19187	Reactive groups: 0

Topological Properties
Globularity: 0.0876743	Sterimol/B1: 2.54889	Sterimol/B2: 4.23482	Sterimol/B3: 4.49542
Sterimol/B4: 6.22821	Sterimol/L: 13.8036

Surface and Volume Properties
Accessible surface: 518.242	Positive charged surface: 301.426	Negative charged surface: 216.816	Volume: 276.75
Hydrophobic surface: 395.156	Hydrophilic surface: 123.086

Pharmacophoric Properties
Hydrogen bond donors: 2	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.