MMsINC Database Search


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MMsINC code: MMs01247381

Type: Neutral
Formula: C₂₀H₁₆ClNO₃

SMILES:

Clc1cc(C)c(NC(=O)COC(=O)c2c3c(ccc2)cccc3)cc1

InChI:

InChI=1/C20H16ClNO3/c1-13-11-15(21)9-10-18(13)22-19(23)12-25-20(24)17-8-4-6-14-5-2-3-7-16(14)17/h2-11H,12H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.278 kcal/mol

Physical Properties
Molecular Weight: 353.805 g/mol	logS: -6.53568	SlogP: 4.59712	Reactive groups: 0

Topological Properties
Globularity: 0.0120309	Sterimol/B1: 2.21169	Sterimol/B2: 2.46576	Sterimol/B3: 3.44727
Sterimol/B4: 7.12987	Sterimol/L: 19.5067

Surface and Volume Properties
Accessible surface: 610.509	Positive charged surface: 307.032	Negative charged surface: 292.637	Volume: 325.375
Hydrophobic surface: 545.777	Hydrophilic surface: 64.732

Pharmacophoric Properties
Hydrogen bond donors: 1	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.