MMsINC Database Search


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MMsINC code: MMs02562066

Type: Neutral
Formula: C₂₃H₃₀O₅

SMILES:

O1c2cc(OC(C(OCC)=O)C)c(cc2C2=C(CCC2)C1=O)CCCCCC

InChI:

InChI=1/C23H30O5/c1-4-6-7-8-10-16-13-19-17-11-9-12-18(17)23(25)28-21(19)14-20(16)27-15(3)22(24)26-5-2/h13-15H,4-12H2,1-3H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7341 kcal/mol

Physical Properties
Molecular Weight: 386.488 g/mol	logS: -7.38107	SlogP: 4.99627	Reactive groups: 0

Topological Properties
Globularity: 0.0708182	Sterimol/B1: 2.25637	Sterimol/B2: 2.72263	Sterimol/B3: 4.44072
Sterimol/B4: 13.7262	Sterimol/L: 16.9116

Surface and Volume Properties
Accessible surface: 717.043	Positive charged surface: 512.8	Negative charged surface: 204.242	Volume: 390.5
Hydrophobic surface: 558.887	Hydrophilic surface: 158.156

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.