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MMsINC code: MMs03202538

Type: Neutral
Formula: C₂₁H₃₆O₅

SMILES:

OC1(C(O)CCC(C)C)C(CCC(C)C)C(=O)C(C(=O)CC(C)C)C1=O

InChI:

InChI=1/C21H36O5/c1-12(2)7-9-15-19(24)18(16(22)11-14(5)6)20(25)21(15,26)17(23)10-8-13(3)4/h12-15,17-18,23,26H,7-11H2,1-6H3/t15-,17-,18+,21+/m1/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1617 kcal/mol

Physical Properties
Molecular Weight: 368.514 g/mol	logS: -5.54361	SlogP: 2.9502	Reactive groups: 1

Topological Properties
Globularity: 0.0747591	Sterimol/B1: 2.37229	Sterimol/B2: 3.65779	Sterimol/B3: 4.30349
Sterimol/B4: 9.71836	Sterimol/L: 16.8604

Surface and Volume Properties
Accessible surface: 646.997	Positive charged surface: 447.173	Negative charged surface: 199.824	Volume: 384.875
Hydrophobic surface: 426.346	Hydrophilic surface: 220.651

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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

MMs03202539
PUBCHEM-ZINC05114413