MMsINC Database Search


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MMsINC code: MMs01793519

Type: Neutral
Formula: C₁₈H₂₀O₅

SMILES:

O1c2c(CCC1(C)C)cc1c(OC(=O)C=C1CC(OCC)=O)c2

InChI:

InChI=1/C18H20O5/c1-4-21-16(19)8-12-9-17(20)22-15-10-14-11(7-13(12)15)5-6-18(2,3)23-14/h7,9-10H,4-6,8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3914 kcal/mol

Physical Properties
Molecular Weight: 316.353 g/mol	logS: -4.48833	SlogP: 3.04577	Reactive groups: 1

Topological Properties
Globularity: 0.0669213	Sterimol/B1: 2.16517	Sterimol/B2: 3.27285	Sterimol/B3: 3.43291
Sterimol/B4: 9.57176	Sterimol/L: 15.6938

Surface and Volume Properties
Accessible surface: 570.04	Positive charged surface: 378.274	Negative charged surface: 191.767	Volume: 297.5
Hydrophobic surface: 406.658	Hydrophilic surface: 163.382

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.