MMsINC Database Search


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MMsINC code: MMs03426668

Type: Neutral
Formula: C₁₉H₂₈O₅

SMILES:

O1C(CCCC(O)CCCCCc2c(C1=O)c(OC)cc(O)c2)C

InChI:

InChI=1/C19H28O5/c1-13-7-6-10-15(20)9-5-3-4-8-14-11-16(21)12-17(23-2)18(14)19(22)24-13/h11-13,15,20-21H,3-10H2,1-2H3/t13-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.509 kcal/mol

Physical Properties
Molecular Weight: 336.428 g/mol	logS: -4.11632	SlogP: 3.59377	Reactive groups: 0

Topological Properties
Globularity: 0.093813	Sterimol/B1: 1.99085	Sterimol/B2: 2.18827	Sterimol/B3: 4.52316
Sterimol/B4: 8.52411	Sterimol/L: 13.735

Surface and Volume Properties
Accessible surface: 554.449	Positive charged surface: 430.569	Negative charged surface: 123.879	Volume: 334.375
Hydrophobic surface: 439.174	Hydrophilic surface: 115.275

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.