MMsINC Database Search


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MMsINC code: MMs03379673

Type: Neutral
Formula: C₁₈H₂₂O₃

SMILES:

O1C2(CCC1=O)CCC1C3C(C=CC12C)=C(C)C(=O)CC3

InChI:

InChI=1/C18H22O3/c1-11-12-5-8-17(2)14(13(12)3-4-15(11)19)6-9-18(17)10-7-16(20)21-18/h5,8,13-14H,3-4,6-7,9-10H2,1-2H3/t13-,14+,17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4133 kcal/mol

Physical Properties
Molecular Weight: 286.371 g/mol	logS: -2.63903	SlogP: 3.3439	Reactive groups: 1

Topological Properties
Globularity: 0.192035	Sterimol/B1: 2.21003	Sterimol/B2: 4.51675	Sterimol/B3: 4.62571
Sterimol/B4: 6.5349	Sterimol/L: 13.3603

Surface and Volume Properties
Accessible surface: 471.31	Positive charged surface: 300.516	Negative charged surface: 170.794	Volume: 278.125
Hydrophobic surface: 355.851	Hydrophilic surface: 115.459

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.