MMsINC Database Search


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MMsINC code: MMs02780745

Type: Neutral
Formula: C₁₈H₁₈ClNO₃

SMILES:

ClC=1CC2C(CC=1)C(=O)N(CC1OCCc3c1cccc3)C2=O

InChI:

InChI=1/C18H18ClNO3/c19-12-5-6-14-15(9-12)18(22)20(17(14)21)10-16-13-4-2-1-3-11(13)7-8-23-16/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)=47.3291 kcal/mol

Physical Properties
Molecular Weight: 331.799 g/mol	logS: -3.04997	SlogP: 3.02247	Reactive groups: 0

Topological Properties
Globularity: 0.0876268	Sterimol/B1: 3.33232	Sterimol/B2: 3.77149	Sterimol/B3: 3.89719
Sterimol/B4: 6.51033	Sterimol/L: 15.6957

Surface and Volume Properties
Accessible surface: 545.514	Positive charged surface: 315.379	Negative charged surface: 230.135	Volume: 301.125
Hydrophobic surface: 472.842	Hydrophilic surface: 72.672

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.