MMsINC Database Search


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MMsINC code: MMs00835997

Type: Neutral
Formula: C₁₈H₂₄O₂

SMILES:

O(C(=O)c1ccccc1C)C1CC2CCC1(C)C2(C)C

InChI:

InChI=1/C18H24O2/c1-12-7-5-6-8-14(12)16(19)20-15-11-13-9-10-18(15,4)17(13,2)3/h5-8,13,15H,9-11H2,1-4H3/t13-,15+,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.877 kcal/mol

Physical Properties
Molecular Weight: 272.388 g/mol	logS: -5.04361	SlogP: 4.36662	Reactive groups: 0

Topological Properties
Globularity: 0.115737	Sterimol/B1: 1.969	Sterimol/B2: 3.75418	Sterimol/B3: 4.25296
Sterimol/B4: 6.83607	Sterimol/L: 14.546

Surface and Volume Properties
Accessible surface: 509.607	Positive charged surface: 328.563	Negative charged surface: 181.044	Volume: 289.125
Hydrophobic surface: 445.031	Hydrophilic surface: 64.576

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.