MMsINC Database Search


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MMsINC code: MMs02560543

Type: Neutral
Formula: C₂₀H₂₀O₃

SMILES:

O1c2c(C(=O)C(OCC)=C1c1ccc(cc1)C)c(cc(c2)C)C

InChI:

InChI=1/C20H20O3/c1-5-22-20-18(21)17-14(4)10-13(3)11-16(17)23-19(20)15-8-6-12(2)7-9-15/h6-11H,5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0225 kcal/mol

Physical Properties
Molecular Weight: 308.377 g/mol	logS: -6.38387	SlogP: 4.59226	Reactive groups: 1

Topological Properties
Globularity: 0.0470135	Sterimol/B1: 2.3229	Sterimol/B2: 2.49917	Sterimol/B3: 3.88607
Sterimol/B4: 8.35237	Sterimol/L: 15.6019

Surface and Volume Properties
Accessible surface: 568.926	Positive charged surface: 368.851	Negative charged surface: 200.075	Volume: 312
Hydrophobic surface: 517.596	Hydrophilic surface: 51.33

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.