MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02999230

Type: Neutral
Formula: C₁₈H₂₆O₄

SMILES:

O(C(=O)CCCCc1ccc(cc1)CCCCC(OC)=O)C

InChI:

InChI=1/C18H26O4/c1-21-17(19)9-5-3-7-15-11-13-16(14-12-15)8-4-6-10-18(20)22-2/h11-14H,3-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.583 kcal/mol

Physical Properties
Molecular Weight: 306.402 g/mol	logS: -4.096	SlogP: 3.45814	Reactive groups: 1

Topological Properties
Globularity: 0.0215235	Sterimol/B1: 2.93164	Sterimol/B2: 3.45816	Sterimol/B3: 3.61738
Sterimol/B4: 3.62625	Sterimol/L: 24.2923

Surface and Volume Properties
Accessible surface: 650.011	Positive charged surface: 493.904	Negative charged surface: 156.107	Volume: 322.625
Hydrophobic surface: 560.486	Hydrophilic surface: 89.525

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.