MMsINC Database Search


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MMsINC code: MMs03070825

Type: Ionized
Formula: C₁₈H₁₅ClNO₂-

SMILES:

Clc1ccccc1-c1[nH]c2c(cc(cc2)CC)c1CC(=O)[O-]

InChI:

InChI=1/C18H16ClNO2/c1-2-11-7-8-16-13(9-11)14(10-17(21)22)18(20-16)12-5-3-4-6-15(12)19/h3-9,20H,2,10H2,1H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9698 kcal/mol

Physical Properties
Molecular Weight: 312.776 g/mol	logS: -6.08471	SlogP: 3.34304	Reactive groups: 0

Topological Properties
Globularity: 0.0577823	Sterimol/B1: 2.3545	Sterimol/B2: 4.40311	Sterimol/B3: 4.66923
Sterimol/B4: 5.38148	Sterimol/L: 15.955

Surface and Volume Properties
Accessible surface: 536.771	Positive charged surface: 266.28	Negative charged surface: 265.567	Volume: 293.75
Hydrophobic surface: 426.419	Hydrophilic surface: 110.352

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs03070824
PUBCHEM-ZINC03755290