MMsINC Database Search


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MMsINC code: MMs02724981

Type: Neutral
Formula: C₂₂H₂₁ClO₅

SMILES:

Clc1ccccc1OC(=O)c1oc(cc1)COc1ccc(cc1OC)CCC

InChI:

InChI=1/C22H21ClO5/c1-3-6-15-9-11-19(21(13-15)25-2)26-14-16-10-12-20(27-16)22(24)28-18-8-5-4-7-17(18)23/h4-5,7-13H,3,6,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.724 kcal/mol

Physical Properties
Molecular Weight: 400.858 g/mol	logS: -7.51074	SlogP: 5.95867	Reactive groups: 0

Topological Properties
Globularity: 0.0483678	Sterimol/B1: 2.9612	Sterimol/B2: 4.09923	Sterimol/B3: 5.26592
Sterimol/B4: 5.56505	Sterimol/L: 22.0799

Surface and Volume Properties
Accessible surface: 723.172	Positive charged surface: 425.282	Negative charged surface: 297.889	Volume: 375.25
Hydrophobic surface: 637.927	Hydrophilic surface: 85.245

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.