MMsINC Database Search


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MMsINC code: MMs02701926

Type: Neutral
Formula: C₁₈H₁₆ClNO₃

SMILES:

Clc1ccc(OCCn2cc(c3c2cccc3)C(OC)=O)cc1

InChI:

InChI=1/C18H16ClNO3/c1-22-18(21)16-12-20(17-5-3-2-4-15(16)17)10-11-23-14-8-6-13(19)7-9-14/h2-9,12H,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2237 kcal/mol

Physical Properties
Molecular Weight: 329.783 g/mol	logS: -4.52953	SlogP: 4.4267	Reactive groups: 0

Topological Properties
Globularity: 0.0866564	Sterimol/B1: 2.52931	Sterimol/B2: 3.97338	Sterimol/B3: 4.15303
Sterimol/B4: 9.40237	Sterimol/L: 17.1008

Surface and Volume Properties
Accessible surface: 590.861	Positive charged surface: 330.471	Negative charged surface: 254.415	Volume: 307.125
Hydrophobic surface: 533.723	Hydrophilic surface: 57.138

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.