MMsINC Database Search


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MMsINC code: MMs00648028

Type: Neutral
Formula: C₂₂H₁₉ClO₅

SMILES:

Clc1ccccc1COC(=O)C(Oc1cc2OC(=O)C3=C(CCC3)c2cc1)C

InChI:

InChI=1/C22H19ClO5/c1-13(21(24)26-12-14-5-2-3-8-19(14)23)27-15-9-10-17-16-6-4-7-18(16)22(25)28-20(17)11-15/h2-3,5,8-11,13H,4,6-7,12H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.516 kcal/mol

Physical Properties
Molecular Weight: 398.842 g/mol	logS: -6.81948	SlogP: 4.9736	Reactive groups: 0

Topological Properties
Globularity: 0.0295021	Sterimol/B1: 2.12084	Sterimol/B2: 4.5057	Sterimol/B3: 5.4504
Sterimol/B4: 5.53273	Sterimol/L: 20.555

Surface and Volume Properties
Accessible surface: 662.283	Positive charged surface: 359.893	Negative charged surface: 302.39	Volume: 359.875
Hydrophobic surface: 539.747	Hydrophilic surface: 122.536

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.