MMsINC Database Search


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MMsINC code: MMs03521700

Type: Neutral
Formula: C₂₁H₂₁ClO₆

SMILES:

Clc1c(O)c(c2Oc3c(OC(=O)c2c1C)c(C)c(CC=C(C)C)c(O)c3)CO

InChI:

InChI=1/C21H21ClO6/c1-9(2)5-6-12-10(3)19-15(7-14(12)24)27-20-13(8-23)18(25)17(22)11(4)16(20)21(26)28-19/h5,7,23-25H,6,8H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.018 kcal/mol

Physical Properties
Molecular Weight: 404.846 g/mol	logS: -5.55746	SlogP: 4.96031	Reactive groups: 0

Topological Properties
Globularity: 0.0491307	Sterimol/B1: 2.46962	Sterimol/B2: 2.53744	Sterimol/B3: 4.47066
Sterimol/B4: 7.86249	Sterimol/L: 17.8989

Surface and Volume Properties
Accessible surface: 621.598	Positive charged surface: 377.142	Negative charged surface: 244.456	Volume: 361.5
Hydrophobic surface: 453.59	Hydrophilic surface: 168.008

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.