MMsINC Database Search


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MMsINC code: MMs03158694

Type: Neutral
Formula: C₁₄H₁₈ClNO

SMILES:

Clc1ccc(cc1)\C=C\C(=O)NCCC(C)C

InChI:

InChI=1/C14H18ClNO/c1-11(2)9-10-16-14(17)8-5-12-3-6-13(15)7-4-12/h3-8,11H,9-10H2,1-2H3,(H,16,17)/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3983 kcal/mol

Physical Properties
Molecular Weight: 251.757 g/mol	logS: -4.33054	SlogP: 3.5155	Reactive groups: 0

Topological Properties
Globularity: 0.019096	Sterimol/B1: 2.40931	Sterimol/B2: 2.81192	Sterimol/B3: 3.62603
Sterimol/B4: 5.02444	Sterimol/L: 18.3358

Surface and Volume Properties
Accessible surface: 520.769	Positive charged surface: 285.474	Negative charged surface: 235.295	Volume: 257.5
Hydrophobic surface: 427.237	Hydrophilic surface: 93.532

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.