MMsINC Database Search


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MMsINC code: MMs03130654

Type: Neutral
Formula: C₁₉H₂₄O₂

SMILES:

O(C)c1cc2CCC3C4C(CCC3c2cc1)C(=O)CCC4

InChI:

InChI=1/C19H24O2/c1-21-13-6-8-14-12(11-13)5-7-17-15-3-2-4-19(20)18(15)10-9-16(14)17/h6,8,11,15-18H,2-5,7,9-10H2,1H3/t15-,16-,17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5044 kcal/mol

Physical Properties
Molecular Weight: 284.399 g/mol	logS: -4.83836	SlogP: 4.12037	Reactive groups: 0

Topological Properties
Globularity: 0.254711	Sterimol/B1: 3.02615	Sterimol/B2: 4.65666	Sterimol/B3: 4.70868
Sterimol/B4: 5.79628	Sterimol/L: 13.9182

Surface and Volume Properties
Accessible surface: 491.414	Positive charged surface: 362.303	Negative charged surface: 129.111	Volume: 290.5
Hydrophobic surface: 443.175	Hydrophilic surface: 48.239

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.