MMsINC Database Search


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MMsINC code: MMs03781386

Type: Neutral
Formula: C₂₁H₂₂O₄

SMILES:

O1c2c(cccc2C)C(O)=C(CCCCc2ccccc2OC)C1=O

InChI:

InChI=1/C21H22O4/c1-14-8-7-12-16-19(22)17(21(23)25-20(14)16)11-5-3-9-15-10-4-6-13-18(15)24-2/h4,6-8,10,12-13,22H,3,5,9,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.534 kcal/mol

Physical Properties
Molecular Weight: 338.403 g/mol	logS: -5.40725	SlogP: 4.60469	Reactive groups: 0

Topological Properties
Globularity: 0.0253042	Sterimol/B1: 2.64986	Sterimol/B2: 3.12142	Sterimol/B3: 3.66919
Sterimol/B4: 6.63964	Sterimol/L: 18.6257

Surface and Volume Properties
Accessible surface: 618.5	Positive charged surface: 401.471	Negative charged surface: 217.03	Volume: 333.625
Hydrophobic surface: 541.65	Hydrophilic surface: 76.85

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.