MMsINC Database Search


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MMsINC code: MMs00548049

Type: Neutral
Formula: C₁₁H₈ClFO₂

SMILES:

Clc1cc(ccc1F)-c1oc(cc1)CO

InChI:

InChI=1/C11H8ClFO2/c12-9-5-7(1-3-10(9)13)11-4-2-8(6-14)15-11/h1-5,14H,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7527 kcal/mol

Physical Properties
Molecular Weight: 226.634 g/mol	logS: -4.33192	SlogP: 3.4978	Reactive groups: 0

Topological Properties
Globularity: 0.0170231	Sterimol/B1: 2.21811	Sterimol/B2: 2.80038	Sterimol/B3: 2.91883
Sterimol/B4: 5.37859	Sterimol/L: 13.1631

Surface and Volume Properties
Accessible surface: 415.232	Positive charged surface: 195.131	Negative charged surface: 220.101	Volume: 194
Hydrophobic surface: 343.542	Hydrophilic surface: 71.69

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.