MMsINC Database Search


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MMsINC code: MMs00078750

Type: Neutral
Formula: C₁₀H₁₄ClNO

SMILES:

Clc1cc(cc(N)c1O)C(C)(C)C

InChI:

InChI=1/C10H14ClNO/c1-10(2,3)6-4-7(11)9(13)8(12)5-6/h4-5,13H,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8013 kcal/mol

Physical Properties
Molecular Weight: 199.681 g/mol	logS: -3.49768	SlogP: 2.9253	Reactive groups: 0

Topological Properties
Globularity: 0.135787	Sterimol/B1: 2.39438	Sterimol/B2: 3.08123	Sterimol/B3: 4.85206
Sterimol/B4: 6.2576	Sterimol/L: 10.637

Surface and Volume Properties
Accessible surface: 392.54	Positive charged surface: 230.554	Negative charged surface: 161.987	Volume: 191.75
Hydrophobic surface: 243.157	Hydrophilic surface: 149.383

Pharmacophoric Properties
Hydrogen bond donors: 2	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.