MMsINC Database Search


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MMsINC code: MMs03269081

Type: Neutral
Formula: C₁₇H₁₈Cl₂O

SMILES:

Clc1cc(Cl)ccc1Cc1cc(ccc1O)C(C)(C)C

InChI:

InChI=1/C17H18Cl2O/c1-17(2,3)13-5-7-16(20)12(9-13)8-11-4-6-14(18)10-15(11)19/h4-7,9-10,20H,8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8605 kcal/mol

Physical Properties
Molecular Weight: 309.236 g/mol	logS: -6.31402	SlogP: 5.58727	Reactive groups: 0

Topological Properties
Globularity: 0.132222	Sterimol/B1: 2.88788	Sterimol/B2: 4.72174	Sterimol/B3: 4.72496
Sterimol/B4: 4.84058	Sterimol/L: 14.2706

Surface and Volume Properties
Accessible surface: 519.796	Positive charged surface: 269.145	Negative charged surface: 250.652	Volume: 293.375
Hydrophobic surface: 434.77	Hydrophilic surface: 85.026

Pharmacophoric Properties
Hydrogen bond donors: 1	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.