MMsINC Database Search


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MMsINC code: MMs02875942

Type: Neutral
Formula: C₁₈H₂₀ClNO₃

SMILES:

Clc1cc(cc(OC)c1OCCC)C(=O)NCc1ccccc1

InChI:

InChI=1/C18H20ClNO3/c1-3-9-23-17-15(19)10-14(11-16(17)22-2)18(21)20-12-13-7-5-4-6-8-13/h4-8,10-11H,3,9,12H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4006 kcal/mol

Physical Properties
Molecular Weight: 333.815 g/mol	logS: -4.66294	SlogP: 4.3338	Reactive groups: 0

Topological Properties
Globularity: 0.043767	Sterimol/B1: 2.37492	Sterimol/B2: 3.04259	Sterimol/B3: 4.27634
Sterimol/B4: 7.67245	Sterimol/L: 17.9666

Surface and Volume Properties
Accessible surface: 619.341	Positive charged surface: 385.632	Negative charged surface: 233.709	Volume: 323.75
Hydrophobic surface: 536.794	Hydrophilic surface: 82.547

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.