MMsINC Database Search


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MMsINC code: MMs02859075

Type: Neutral
Formula: C₂₀H₂₆O₃

SMILES:

O1c2c(C=3C(CCC(=O)C=3)C1(C)C)c(O)cc(c2)CCCCC

InChI:

InChI=1/C20H26O3/c1-4-5-6-7-13-10-17(22)19-15-12-14(21)8-9-16(15)20(2,3)23-18(19)11-13/h10-12,16,22H,4-9H2,1-3H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9662 kcal/mol

Physical Properties
Molecular Weight: 314.425 g/mol	logS: -5.2207	SlogP: 4.65837	Reactive groups: 1

Topological Properties
Globularity: 0.0589892	Sterimol/B1: 2.49025	Sterimol/B2: 4.21266	Sterimol/B3: 4.6944
Sterimol/B4: 5.43458	Sterimol/L: 17.2213

Surface and Volume Properties
Accessible surface: 578.859	Positive charged surface: 401.956	Negative charged surface: 176.903	Volume: 318.875
Hydrophobic surface: 436.268	Hydrophilic surface: 142.591

Pharmacophoric Properties
Hydrogen bond donors: 1	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.