MMsINC Database Search


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MMsINC code: MMs01874561

Type: Neutral
Formula: C₁₇H₂₄O

SMILES:

O1C(C(CC1CC(C)C)C(C)=C)c1ccccc1

InChI:

InChI=1/C17H24O/c1-12(2)10-15-11-16(13(3)4)17(18-15)14-8-6-5-7-9-14/h5-9,12,15-17H,3,10-11H2,1-2,4H3/t15-,16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7877 kcal/mol

Physical Properties
Molecular Weight: 244.378 g/mol	logS: -4.30767	SlogP: 4.8505	Reactive groups: 0

Topological Properties
Globularity: 0.138315	Sterimol/B1: 2.39238	Sterimol/B2: 4.05891	Sterimol/B3: 4.50887
Sterimol/B4: 7.05509	Sterimol/L: 13.14

Surface and Volume Properties
Accessible surface: 510.078	Positive charged surface: 334.218	Negative charged surface: 175.86	Volume: 278.125
Hydrophobic surface: 438.58	Hydrophilic surface: 71.498

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.