MMsINC Database Search


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MMsINC code: MMs03215426

Type: Neutral
Formula: C₁₈H₂₈O₃

SMILES:

OC1CCC2C3C(CCC12C)C(CCC(=O)C)C(=O)CC3

InChI:

InChI=1/C18H28O3/c1-11(19)3-4-14-12-9-10-18(2)15(6-8-17(18)21)13(12)5-7-16(14)20/h12-15,17,21H,3-10H2,1-2H3/t12-,13-,14-,15-,17+,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1604 kcal/mol

Physical Properties
Molecular Weight: 292.419 g/mol	logS: -2.36951	SlogP: 3.1381	Reactive groups: 1

Topological Properties
Globularity: 0.0981338	Sterimol/B1: 3.30661	Sterimol/B2: 3.48167	Sterimol/B3: 4.02695
Sterimol/B4: 5.46738	Sterimol/L: 15.501

Surface and Volume Properties
Accessible surface: 510.955	Positive charged surface: 371.166	Negative charged surface: 139.789	Volume: 297
Hydrophobic surface: 394.287	Hydrophilic surface: 116.668

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 6

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.