MMsINC Database Search


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MMsINC code: MMs01773812

Type: Neutral
Formula: C₂₇H₃₁ClO₄

SMILES:

Clc1ccc(cc1)C1=COc2c(cc(CCCCCC)c(OC(=O)C(CC)CC)c2)C1=O

InChI:

InChI=1/C27H31ClO4/c1-4-7-8-9-10-20-15-22-25(16-24(20)32-27(30)18(5-2)6-3)31-17-23(26(22)29)19-11-13-21(28)14-12-19/h11-18H,4-10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0422 kcal/mol

Physical Properties
Molecular Weight: 454.994 g/mol	logS: -9.51764	SlogP: 7.42057	Reactive groups: 1

Topological Properties
Globularity: 0.0762946	Sterimol/B1: 2.20805	Sterimol/B2: 3.83436	Sterimol/B3: 4.6742
Sterimol/B4: 11.2584	Sterimol/L: 20.1871

Surface and Volume Properties
Accessible surface: 784.832	Positive charged surface: 465.903	Negative charged surface: 318.929	Volume: 449
Hydrophobic surface: 672.818	Hydrophilic surface: 112.014

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.