MMsINC Database Search


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MMsINC code: MMs02860610

Type: Neutral
Formula: C₁₁H₁₂ClNO

SMILES:

ClCCNC(=O)\C=C\c1ccccc1

InChI:

InChI=1/C11H12ClNO/c12-8-9-13-11(14)7-6-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,13,14)/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.4156 kcal/mol

Physical Properties
Molecular Weight: 209.676 g/mol	logS: -2.80211	SlogP: 2.0548	Reactive groups: 1

Topological Properties
Globularity: 0.00888176	Sterimol/B1: 2.37382	Sterimol/B2: 2.37639	Sterimol/B3: 3.40018
Sterimol/B4: 4.46599	Sterimol/L: 15.979

Surface and Volume Properties
Accessible surface: 442.318	Positive charged surface: 221.912	Negative charged surface: 220.406	Volume: 205.625
Hydrophobic surface: 318.543	Hydrophilic surface: 123.775

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.