MMsINC Database Search


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MMsINC code: MMs01779962

Type: Neutral
Formula: C₁₇H₂₂O₃

SMILES:

O1c2c(ccc(OCCCC)c2)C(C)=C(CCC)C1=O

InChI:

InChI=1/C17H22O3/c1-4-6-10-19-13-8-9-14-12(3)15(7-5-2)17(18)20-16(14)11-13/h8-9,11H,4-7,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7243 kcal/mol

Physical Properties
Molecular Weight: 274.36 g/mol	logS: -5.24337	SlogP: 4.3581	Reactive groups: 0

Topological Properties
Globularity: 0.0220338	Sterimol/B1: 2.94178	Sterimol/B2: 3.10329	Sterimol/B3: 4.02356
Sterimol/B4: 4.51586	Sterimol/L: 18.874

Surface and Volume Properties
Accessible surface: 546.451	Positive charged surface: 361.84	Negative charged surface: 184.611	Volume: 284.5
Hydrophobic surface: 441.856	Hydrophilic surface: 104.595

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.