MMsINC Database Search


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MMsINC code: MMs00762548

Type: Neutral
Formula: C₂₂H₁₉ClO₅

SMILES:

Clc1cc2C3=C(CCCC3)C(Oc2cc1OCc1ccc(cc1)C(OC)=O)=O

InChI:

InChI=1/C22H19ClO5/c1-26-21(24)14-8-6-13(7-9-14)12-27-20-11-19-17(10-18(20)23)15-4-2-3-5-16(15)22(25)28-19/h6-11H,2-5,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.359 kcal/mol

Physical Properties
Molecular Weight: 398.842 g/mol	logS: -6.98105	SlogP: 5.2186	Reactive groups: 0

Topological Properties
Globularity: 0.02725	Sterimol/B1: 2.80677	Sterimol/B2: 4.53291	Sterimol/B3: 4.53833
Sterimol/B4: 5.53992	Sterimol/L: 21.3935

Surface and Volume Properties
Accessible surface: 657.752	Positive charged surface: 399.588	Negative charged surface: 258.164	Volume: 359
Hydrophobic surface: 553.04	Hydrophilic surface: 104.712

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.