MMsINC Database Search


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MMsINC code: MMs02794384

Type: Neutral
Formula: C₁₈H₁₉ClO₂

SMILES:

Clc1cc(ccc1)CCC(Oc1ccccc1C(C)C)=O

InChI:

InChI=1/C18H19ClO2/c1-13(2)16-8-3-4-9-17(16)21-18(20)11-10-14-6-5-7-15(19)12-14/h3-9,12-13H,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6127 kcal/mol

Physical Properties
Molecular Weight: 302.801 g/mol	logS: -5.36753	SlogP: 5.00157	Reactive groups: 0

Topological Properties
Globularity: 0.0508574	Sterimol/B1: 2.47079	Sterimol/B2: 2.48275	Sterimol/B3: 4.53129
Sterimol/B4: 7.23635	Sterimol/L: 16.3888

Surface and Volume Properties
Accessible surface: 561.941	Positive charged surface: 296.818	Negative charged surface: 265.123	Volume: 302.125
Hydrophobic surface: 497.131	Hydrophilic surface: 64.81

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.