MMsINC Database Search


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MMsINC code: MMs00702257

Type: Neutral
Formula: C₂₁H₁₉ClO₅

SMILES:

Clc1ccccc1COc1ccc2c(OC(=O)C(CC(OC)=O)=C2C)c1C

InChI:

InChI=1/C21H19ClO5/c1-12-15-8-9-18(26-11-14-6-4-5-7-17(14)22)13(2)20(15)27-21(24)16(12)10-19(23)25-3/h4-9H,10-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3869 kcal/mol

Physical Properties
Molecular Weight: 386.831 g/mol	logS: -6.11412	SlogP: 4.74942	Reactive groups: 1

Topological Properties
Globularity: 0.0350261	Sterimol/B1: 2.47594	Sterimol/B2: 2.94576	Sterimol/B3: 4.57418
Sterimol/B4: 6.78784	Sterimol/L: 20.3476

Surface and Volume Properties
Accessible surface: 635.758	Positive charged surface: 367.032	Negative charged surface: 268.726	Volume: 352.75
Hydrophobic surface: 551.502	Hydrophilic surface: 84.256

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.