MMsINC Database Search


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MMsINC code: MMs00605555

Type: Neutral
Formula: C₁₉H₂₂O₄

SMILES:

O(CC(=O)c1cc(CC)c(O)cc1O)c1ccc(cc1)C(C)C

InChI:

InChI=1/C19H22O4/c1-4-13-9-16(18(21)10-17(13)20)19(22)11-23-15-7-5-14(6-8-15)12(2)3/h5-10,12,20-21H,4,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3998 kcal/mol

Physical Properties
Molecular Weight: 314.381 g/mol	logS: -4.99066	SlogP: 4.04527	Reactive groups: 0

Topological Properties
Globularity: 0.0315135	Sterimol/B1: 2.56141	Sterimol/B2: 2.85998	Sterimol/B3: 4.33639
Sterimol/B4: 8.11281	Sterimol/L: 16.8998

Surface and Volume Properties
Accessible surface: 598.163	Positive charged surface: 381.408	Negative charged surface: 216.755	Volume: 315.25
Hydrophobic surface: 415.91	Hydrophilic surface: 182.253

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.