MMsINC Database Search


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MMsINC code: MMs02486737

Type: Neutral
Formula: C₁₆H₁₄ClNO₂

SMILES:

ClCC1(ON=C(C1O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C16H14ClNO2/c17-11-16(13-9-5-2-6-10-13)15(19)14(18-20-16)12-7-3-1-4-8-12/h1-10,15,19H,11H2/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.552 kcal/mol

Physical Properties
Molecular Weight: 287.746 g/mol	logS: -4.39682	SlogP: 3.2276	Reactive groups: 1

Topological Properties
Globularity: 0.0833688	Sterimol/B1: 2.8841	Sterimol/B2: 3.67837	Sterimol/B3: 4.25126
Sterimol/B4: 5.23996	Sterimol/L: 15.0927

Surface and Volume Properties
Accessible surface: 495.233	Positive charged surface: 246.627	Negative charged surface: 248.606	Volume: 267.125
Hydrophobic surface: 380.573	Hydrophilic surface: 114.66

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.