MMsINC Database Search


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MMsINC code: MMs00748882

Type: Neutral
Formula: C₂₁H₂₂O₃

SMILES:

O1c2c(C(C)=C(Cc3ccccc3)C1=O)c(OCCC)cc(c2)C

InChI:

InChI=1/C21H22O3/c1-4-10-23-18-11-14(2)12-19-20(18)15(3)17(21(22)24-19)13-16-8-6-5-7-9-16/h5-9,11-12H,4,10,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6294 kcal/mol

Physical Properties
Molecular Weight: 322.404 g/mol	logS: -5.99364	SlogP: 4.71899	Reactive groups: 0

Topological Properties
Globularity: 0.0929144	Sterimol/B1: 2.5648	Sterimol/B2: 3.90308	Sterimol/B3: 3.98578
Sterimol/B4: 9.25656	Sterimol/L: 14.9099

Surface and Volume Properties
Accessible surface: 577.191	Positive charged surface: 370.765	Negative charged surface: 206.426	Volume: 326
Hydrophobic surface: 507.49	Hydrophilic surface: 69.701

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.