MMsINC Database Search


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MMsINC code: MMs02567633

Type: Neutral
Formula: C₂₀H₁₆ClNO₃

SMILES:

Clc1ccccc1NC(=O)C(OC(=O)c1c2c(ccc1)cccc2)C

InChI:

InChI=1/C20H16ClNO3/c1-13(19(23)22-18-12-5-4-11-17(18)21)25-20(24)16-10-6-8-14-7-2-3-9-15(14)16/h2-13H,1H3,(H,22,23)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.882 kcal/mol

Physical Properties
Molecular Weight: 353.805 g/mol	logS: -6.70242	SlogP: 4.6772	Reactive groups: 0

Topological Properties
Globularity: 0.0442787	Sterimol/B1: 2.22291	Sterimol/B2: 3.0732	Sterimol/B3: 5.47851
Sterimol/B4: 6.76094	Sterimol/L: 18.1969

Surface and Volume Properties
Accessible surface: 606.864	Positive charged surface: 297.844	Negative charged surface: 298.31	Volume: 324.75
Hydrophobic surface: 536.25	Hydrophilic surface: 70.614

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.