MMsINC Database Search


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MMsINC code: MMs02473070

Type: Neutral
Formula: C₂₁H₂₄O₄

SMILES:

OC1=C(C)C(=O)c2c(C1=O)c(C\C=C(\CCC=C(C)C)/C)c(O)cc2

InChI:

InChI=1/C21H24O4/c1-12(2)6-5-7-13(3)8-9-15-17(22)11-10-16-18(15)21(25)20(24)14(4)19(16)23/h6,8,10-11,22,24H,5,7,9H2,1-4H3/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0905 kcal/mol

Physical Properties
Molecular Weight: 340.419 g/mol	logS: -5.65126	SlogP: 4.83837	Reactive groups: 1

Topological Properties
Globularity: 0.195558	Sterimol/B1: 2.42184	Sterimol/B2: 4.00911	Sterimol/B3: 5.74396
Sterimol/B4: 7.90176	Sterimol/L: 15.3457

Surface and Volume Properties
Accessible surface: 609.081	Positive charged surface: 391.226	Negative charged surface: 217.855	Volume: 341.25
Hydrophobic surface: 465.557	Hydrophilic surface: 143.524

Pharmacophoric Properties
Hydrogen bond donors: 3	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.