MMsINC Database Search


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MMsINC code: MMs02442009

Type: Neutral
Formula: C₁₇H₂₄O₃

SMILES:

OC1(C2CC3=C(CC(CC3=O)(C)C)C(CC1)(C)C2=O)C

InChI:

InChI=1/C17H24O3/c1-15(2)8-12-10(13(18)9-15)7-11-14(19)16(12,3)5-6-17(11,4)20/h11,20H,5-9H2,1-4H3/t11-,16+,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3392 kcal/mol

Physical Properties
Molecular Weight: 276.376 g/mol	logS: -2.65912	SlogP: 2.8122	Reactive groups: 1

Topological Properties
Globularity: 0.205144	Sterimol/B1: 2.77772	Sterimol/B2: 4.77989	Sterimol/B3: 4.89413
Sterimol/B4: 5.10903	Sterimol/L: 12.7056

Surface and Volume Properties
Accessible surface: 467.525	Positive charged surface: 303.141	Negative charged surface: 164.384	Volume: 274.375
Hydrophobic surface: 299.657	Hydrophilic surface: 167.868

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

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.