MMsINC Database Search


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MMsINC code: MMs02584941

Type: Neutral
Formula: C₂₀H₂₀O₃

SMILES:

O1c2c(ccc(OCCC)c2)C(C)=C(Cc2ccccc2)C1=O

InChI:

InChI=1/C20H20O3/c1-3-11-22-16-9-10-17-14(2)18(20(21)23-19(17)13-16)12-15-7-5-4-6-8-15/h4-10,13H,3,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3193 kcal/mol

Physical Properties
Molecular Weight: 308.377 g/mol	logS: -5.51972	SlogP: 4.41057	Reactive groups: 0

Topological Properties
Globularity: 0.0717221	Sterimol/B1: 3.64842	Sterimol/B2: 3.76882	Sterimol/B3: 4.42694
Sterimol/B4: 4.84032	Sterimol/L: 17.7736

Surface and Volume Properties
Accessible surface: 570.522	Positive charged surface: 347.506	Negative charged surface: 223.016	Volume: 309.375
Hydrophobic surface: 493.778	Hydrophilic surface: 76.744

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.