MMsINC Database Search


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MMsINC code: MMs03808043

Type: Neutral
Formula: C₂₀H₂₂O₃

SMILES:

O1C2=C(CCCCC2)C(O)=C(C(C2CC2)c2ccccc2)C1=O

InChI:

InChI=1/C20H22O3/c21-19-15-9-5-2-6-10-16(15)23-20(22)18(19)17(14-11-12-14)13-7-3-1-4-8-13/h1,3-4,7-8,14,17,21H,2,5-6,9-12H2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.939 kcal/mol

Physical Properties
Molecular Weight: 310.393 g/mol	logS: -5.65609	SlogP: 4.7673	Reactive groups: 0

Topological Properties
Globularity: 0.103099	Sterimol/B1: 2.48354	Sterimol/B2: 3.53748	Sterimol/B3: 4.11104
Sterimol/B4: 8.60542	Sterimol/L: 13.3059

Surface and Volume Properties
Accessible surface: 534.084	Positive charged surface: 366.642	Negative charged surface: 167.442	Volume: 308.125
Hydrophobic surface: 451.09	Hydrophilic surface: 82.994

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.