MMsINC Database Search


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MMsINC code: MMs02867955

Type: Neutral
Formula: C₂₁H₂₆O₄

SMILES:

O1c2c(ccc(OC(=O)CCCCCCCCC=C)c2)C(=CC1=O)C

InChI:

InChI=1/C21H26O4/c1-3-4-5-6-7-8-9-10-11-20(22)24-17-12-13-18-16(2)14-21(23)25-19(18)15-17/h3,12-15H,1,4-11H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1499 kcal/mol

Physical Properties
Molecular Weight: 342.435 g/mol	logS: -7.42585	SlogP: 5.2211	Reactive groups: 0

Topological Properties
Globularity: 0.0215604	Sterimol/B1: 2.41818	Sterimol/B2: 3.90554	Sterimol/B3: 4.83151
Sterimol/B4: 5.82578	Sterimol/L: 23.8824

Surface and Volume Properties
Accessible surface: 684.32	Positive charged surface: 447.879	Negative charged surface: 236.442	Volume: 353.75
Hydrophobic surface: 533.248	Hydrophilic surface: 151.072

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: 1

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Ions/Tautomers related molecules: no related molecules available.