MMsINC Database Search


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MMsINC code: MMs00612026

Type: Neutral
Formula: C₁₁H₁₀ClNO

SMILES:

Clc1nc2c(cc(OC)cc2)c(c1)C

InChI:

InChI=1/C11H10ClNO/c1-7-5-11(12)13-10-4-3-8(14-2)6-9(7)10/h3-6H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3735 kcal/mol

Physical Properties
Molecular Weight: 207.66 g/mol	logS: -3.54327	SlogP: 3.20522	Reactive groups: 0

Topological Properties
Globularity: 0.0177429	Sterimol/B1: 1.97885	Sterimol/B2: 2.38074	Sterimol/B3: 2.51214
Sterimol/B4: 6.86669	Sterimol/L: 12.5364

Surface and Volume Properties
Accessible surface: 397.829	Positive charged surface: 214.318	Negative charged surface: 178.201	Volume: 192.125
Hydrophobic surface: 358.689	Hydrophilic surface: 39.14

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.