MMsINC Database Search


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MMsINC code: MMs00870963

Type: Neutral
Formula: C₂₀H₂₄O₃

SMILES:

O1c2c(cc3c(occ3C)c2C)C(C)=C(CCCCCC)C1=O

InChI:

InChI=1/C20H24O3/c1-5-6-7-8-9-15-13(3)17-10-16-12(2)11-22-18(16)14(4)19(17)23-20(15)21/h10-11H,5-9H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9831 kcal/mol

Physical Properties
Molecular Weight: 312.409 g/mol	logS: -7.46072	SlogP: 5.71254	Reactive groups: 0

Topological Properties
Globularity: 0.0498445	Sterimol/B1: 2.10343	Sterimol/B2: 4.21594	Sterimol/B3: 4.92202
Sterimol/B4: 5.91046	Sterimol/L: 18.612

Surface and Volume Properties
Accessible surface: 595.707	Positive charged surface: 388.995	Negative charged surface: 200.974	Volume: 323.125
Hydrophobic surface: 518.369	Hydrophilic surface: 77.338

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.