MMsINC Database Search


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MMsINC code: MMs02382862

Type: Neutral
Formula: C₁₉H₂₈O₃

SMILES:

OC1CCC2C3C(CCC12C)C1(C(CC(=O)CC1)C(=O)C3)C

InChI:

InChI=1/C19H28O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h12-15,17,22H,3-10H2,1-2H3/t12-,13-,14-,15+,17-,18+,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.808 kcal/mol

Physical Properties
Molecular Weight: 304.43 g/mol	logS: -2.78269	SlogP: 3.1381	Reactive groups: 0

Topological Properties
Globularity: 0.128873	Sterimol/B1: 2.02509	Sterimol/B2: 3.37347	Sterimol/B3: 4.82316
Sterimol/B4: 5.70355	Sterimol/L: 14.4284

Surface and Volume Properties
Accessible surface: 490.254	Positive charged surface: 341.939	Negative charged surface: 148.316	Volume: 302.375
Hydrophobic surface: 346.368	Hydrophilic surface: 143.886

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 7

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.