MMsINC Database Search


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MMsINC code: MMs00315082

Type: Neutral
Formula: C₁₈H₁₈ClNO₃

SMILES:

ClC=1CC2C(CC=1)C(=O)N(CC1OCc3c(C1)cccc3)C2=O

InChI:

InChI=1/C18H18ClNO3/c19-13-5-6-15-16(8-13)18(22)20(17(15)21)9-14-7-11-3-1-2-4-12(11)10-23-14/h1-5,14-16H,6-10H2/t14-,15+,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.851 kcal/mol

Physical Properties
Molecular Weight: 331.799 g/mol	logS: -3.04997	SlogP: 3.02087	Reactive groups: 0

Topological Properties
Globularity: 0.0903654	Sterimol/B1: 3.80645	Sterimol/B2: 4.19453	Sterimol/B3: 4.59951
Sterimol/B4: 5.10491	Sterimol/L: 15.0459

Surface and Volume Properties
Accessible surface: 539.805	Positive charged surface: 306.232	Negative charged surface: 233.573	Volume: 299.625
Hydrophobic surface: 452.484	Hydrophilic surface: 87.321

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.