MMsINC Database Search


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MMsINC code: MMs02578686

Type: Neutral
Formula: C₁₉H₁₈ClO₂+

SMILES:

Clc1ccccc1-c1[o+]c2c(cc(cc2)CC)c(OCC)c1

InChI:

InChI=1/C19H18ClO2/c1-3-13-9-10-17-15(11-13)18(21-4-2)12-19(22-17)14-7-5-6-8-16(14)20/h5-12H,3-4H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9902 kcal/mol

Physical Properties
Molecular Weight: 313.804 g/mol	logS: -7.60066	SlogP: 5.99537	Reactive groups: 0

Topological Properties
Globularity: 0.0530811	Sterimol/B1: 2.27387	Sterimol/B2: 3.81869	Sterimol/B3: 4.75238
Sterimol/B4: 8.14951	Sterimol/L: 16.1334

Surface and Volume Properties
Accessible surface: 575.04	Positive charged surface: 333.668	Negative charged surface: 230.725	Volume: 304.25
Hydrophobic surface: 512.951	Hydrophilic surface: 62.089

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.