MMsINC Database Search


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MMsINC code: MMs03400099

Type: Neutral
Formula: C₂₁H₃₀O₂

SMILES:

Oc1cc(cc(O)c1C1C=CC(CC1C(C)=C)C)CCCCC

InChI:

InChI=1/C21H30O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)17-10-9-15(4)11-18(17)14(2)3/h9-10,12-13,15,17-18,22-23H,2,5-8,11H2,1,3-4H3/t15-,17-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8023 kcal/mol

Physical Properties
Molecular Weight: 314.469 g/mol	logS: -6.5093	SlogP: 5.70237	Reactive groups: 0

Topological Properties
Globularity: 0.0862758	Sterimol/B1: 2.82571	Sterimol/B2: 4.59342	Sterimol/B3: 4.86623
Sterimol/B4: 5.60425	Sterimol/L: 18.0547

Surface and Volume Properties
Accessible surface: 608.638	Positive charged surface: 446.359	Negative charged surface: 162.279	Volume: 344.5
Hydrophobic surface: 461.741	Hydrophilic surface: 146.897

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.