MMsINC Database Search


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MMsINC code: MMs03520641

Type: Neutral
Formula: C₁₈H₂₄O₃

SMILES:

OC1C2=CC(=O)CCC2C2C(C3CCC(=O)C3(CC2)C)C1

InChI:

InChI=1/C18H24O3/c1-18-7-6-12-11-3-2-10(19)8-14(11)16(20)9-13(12)15(18)4-5-17(18)21/h8,11-13,15-16,20H,2-7,9H2,1H3/t11-,12-,13-,15+,16-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6042 kcal/mol

Physical Properties
Molecular Weight: 288.387 g/mol	logS: -2.50478	SlogP: 2.6681	Reactive groups: 1

Topological Properties
Globularity: 0.131367	Sterimol/B1: 1.969	Sterimol/B2: 3.62042	Sterimol/B3: 4.68915
Sterimol/B4: 5.37373	Sterimol/L: 13.7043

Surface and Volume Properties
Accessible surface: 480.302	Positive charged surface: 327.105	Negative charged surface: 153.197	Volume: 282.5
Hydrophobic surface: 337.591	Hydrophilic surface: 142.711

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.