MMsINC Database Search


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MMsINC code: MMs02966578

Type: Neutral
Formula: C₁₉H₂₄O₄

SMILES:

O1c2c(C3=C(CCCC3)C1=O)ccc(OCCC)c2OCCC

InChI:

InChI=1/C19H24O4/c1-3-11-21-16-10-9-14-13-7-5-6-8-15(13)19(20)23-17(14)18(16)22-12-4-2/h9-10H,3-8,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5011 kcal/mol

Physical Properties
Molecular Weight: 316.397 g/mol	logS: -5.20547	SlogP: 4.5108	Reactive groups: 0

Topological Properties
Globularity: 0.0366634	Sterimol/B1: 2.23177	Sterimol/B2: 2.83763	Sterimol/B3: 2.99768
Sterimol/B4: 10.1245	Sterimol/L: 16.2451

Surface and Volume Properties
Accessible surface: 601.057	Positive charged surface: 434.592	Negative charged surface: 166.465	Volume: 316
Hydrophobic surface: 494.591	Hydrophilic surface: 106.466

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.