MMsINC Database Search


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MMsINC code: MMs01328823

Type: Neutral
Formula: C₁₆H₁₄Cl₂O₂

SMILES:

Clc1cccc(Cl)c1CC(Oc1cc(C)c(cc1)C)=O

InChI:

InChI=1/C16H14Cl2O2/c1-10-6-7-12(8-11(10)2)20-16(19)9-13-14(17)4-3-5-15(13)18/h3-8H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1486 kcal/mol

Physical Properties
Molecular Weight: 309.192 g/mol	logS: -5.97683	SlogP: 4.75831	Reactive groups: 0

Topological Properties
Globularity: 0.0793786	Sterimol/B1: 2.67519	Sterimol/B2: 3.33592	Sterimol/B3: 4.7387
Sterimol/B4: 5.96453	Sterimol/L: 14.9057

Surface and Volume Properties
Accessible surface: 520.508	Positive charged surface: 243.835	Negative charged surface: 276.673	Volume: 278.75
Hydrophobic surface: 495.459	Hydrophilic surface: 25.049

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.