MMsINC Database Search


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MMsINC code: MMs00946568

Type: Neutral
Formula: C₂₀H₁₆ClNO₆

SMILES:

Clc1cc2c(OC(=O)C(CC(=O)NCc3cc4OCOc4cc3)=C2C)cc1O

InChI:

InChI=1/C20H16ClNO6/c1-10-12-5-14(21)15(23)7-17(12)28-20(25)13(10)6-19(24)22-8-11-2-3-16-18(4-11)27-9-26-16/h2-5,7,23H,6,8-9H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6097 kcal/mol

Physical Properties
Molecular Weight: 401.802 g/mol	logS: -5.26082	SlogP: 3.4397	Reactive groups: 0

Topological Properties
Globularity: 0.0262375	Sterimol/B1: 2.33771	Sterimol/B2: 2.60308	Sterimol/B3: 3.99883
Sterimol/B4: 6.45817	Sterimol/L: 20.4894

Surface and Volume Properties
Accessible surface: 638.679	Positive charged surface: 358.973	Negative charged surface: 279.706	Volume: 339.5
Hydrophobic surface: 439.252	Hydrophilic surface: 199.427

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.