MMsINC Database Search


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MMsINC code: MMs00870610

Type: Neutral
Formula: C₂₀H₂₄O₃

SMILES:

O1c2c(cc3c(occ3C(C)(C)C)c2C)C(=CC1=O)CCCC

InChI:

InChI=1/C20H24O3/c1-6-7-8-13-9-17(21)23-19-12(2)18-15(10-14(13)19)16(11-22-18)20(3,4)5/h9-11H,6-8H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0552 kcal/mol

Physical Properties
Molecular Weight: 312.409 g/mol	logS: -7.95899	SlogP: 5.53132	Reactive groups: 0

Topological Properties
Globularity: 0.112944	Sterimol/B1: 2.11431	Sterimol/B2: 2.47965	Sterimol/B3: 4.98267
Sterimol/B4: 9.47251	Sterimol/L: 12.4899

Surface and Volume Properties
Accessible surface: 556.574	Positive charged surface: 353.162	Negative charged surface: 200.206	Volume: 323.375
Hydrophobic surface: 418.232	Hydrophilic surface: 138.342

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.