MMsINC Database Search


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MMsINC code: MMs02479393

Type: Neutral
Formula: C₂₁H₂₄O₄

SMILES:

O(CC=C(C)C)c1cc(O)c2c(c1)cc1c(C(=O)CC(C1)(C)C)c2O

InChI:

InChI=1/C21H24O4/c1-12(2)5-6-25-15-8-13-7-14-10-21(3,4)11-17(23)19(14)20(24)18(13)16(22)9-15/h5,7-9,22,24H,6,10-11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.666 kcal/mol

Physical Properties
Molecular Weight: 340.419 g/mol	logS: -5.66263	SlogP: 4.75107	Reactive groups: 0

Topological Properties
Globularity: 0.0300065	Sterimol/B1: 2.53743	Sterimol/B2: 4.22128	Sterimol/B3: 4.36306
Sterimol/B4: 4.67952	Sterimol/L: 18.879

Surface and Volume Properties
Accessible surface: 606.468	Positive charged surface: 391.814	Negative charged surface: 203.531	Volume: 337.75
Hydrophobic surface: 448.443	Hydrophilic surface: 158.025

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.