MMsINC Database Search


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MMsINC code: MMs03537724

Type: Neutral
Formula: C₁₁H₈Cl₂O₂

SMILES:

Clc1cccc(Cl)c1C(O)c1occc1

InChI:

InChI=1/C11H8Cl2O2/c12-7-3-1-4-8(13)10(7)11(14)9-5-2-6-15-9/h1-6,11,14H/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.213 kcal/mol

Physical Properties
Molecular Weight: 243.089 g/mol	logS: -4.14395	SlogP: 3.7636	Reactive groups: 0

Topological Properties
Globularity: 0.194688	Sterimol/B1: 2.34417	Sterimol/B2: 4.28196	Sterimol/B3: 5.00392
Sterimol/B4: 5.12136	Sterimol/L: 11.0891

Surface and Volume Properties
Accessible surface: 395.973	Positive charged surface: 151.461	Negative charged surface: 244.513	Volume: 202.25
Hydrophobic surface: 358.18	Hydrophilic surface: 37.793

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

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.