MMsINC Database Search


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MMsINC code: MMs00716313

Type: Neutral
Formula: C₁₄H₁₇Cl₂NO

SMILES:

Clc1cc(ccc1Cl)\C=C\C(=O)NCCC(C)C

InChI:

InChI=1/C14H17Cl2NO/c1-10(2)7-8-17-14(18)6-4-11-3-5-12(15)13(16)9-11/h3-6,9-10H,7-8H2,1-2H3,(H,17,18)/b6-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.4201 kcal/mol

Physical Properties
Molecular Weight: 286.202 g/mol	logS: -5.06483	SlogP: 4.1689	Reactive groups: 0

Topological Properties
Globularity: 0.0191711	Sterimol/B1: 2.40243	Sterimol/B2: 2.88469	Sterimol/B3: 3.6269
Sterimol/B4: 6.16235	Sterimol/L: 18.3429

Surface and Volume Properties
Accessible surface: 541.607	Positive charged surface: 270.578	Negative charged surface: 271.028	Volume: 270
Hydrophobic surface: 448.075	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.