MMsINC Database Search


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MMsINC code: MMs02233333

Type: Neutral
Formula: C₁₉H₁₈Cl₂O₂

SMILES:

Clc1cc(ccc1O)C1(C2CC(C1)CC2)c1cc(Cl)c(O)cc1

InChI:

InChI=1/C19H18Cl2O2/c20-15-8-13(3-5-17(15)22)19(10-11-1-2-12(19)7-11)14-4-6-18(23)16(21)9-14/h3-6,8-9,11-12,22-23H,1-2,7,10H2/t11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.019 kcal/mol

Physical Properties
Molecular Weight: 349.257 g/mol	logS: -7.13318	SlogP: 5.5107	Reactive groups: 0

Topological Properties
Globularity: 0.271168	Sterimol/B1: 2.43365	Sterimol/B2: 4.34314	Sterimol/B3: 6.0138
Sterimol/B4: 6.15662	Sterimol/L: 13.0435

Surface and Volume Properties
Accessible surface: 539.195	Positive charged surface: 280.859	Negative charged surface: 258.336	Volume: 313
Hydrophobic surface: 447.19	Hydrophilic surface: 92.005

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.