MMsINC Database Search


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MMsINC code: MMs00510812

Type: Neutral
Formula: C₂₁H₂₃NO₄

SMILES:

O(CCn1c2c(cc(O)cc2)c(C(OCC)=O)c1C)c1ccc(cc1)C

InChI:

InChI=1/C21H23NO4/c1-4-25-21(24)20-15(3)22(19-10-7-16(23)13-18(19)20)11-12-26-17-8-5-14(2)6-9-17/h5-10,13,23H,4,11-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.896 kcal/mol

Physical Properties
Molecular Weight: 353.418 g/mol	logS: -4.54781	SlogP: 4.48584	Reactive groups: 0

Topological Properties
Globularity: 0.119475	Sterimol/B1: 2.13666	Sterimol/B2: 2.76076	Sterimol/B3: 5.91287
Sterimol/B4: 9.92777	Sterimol/L: 17.1241

Surface and Volume Properties
Accessible surface: 659.309	Positive charged surface: 404.437	Negative charged surface: 249.12	Volume: 351.125
Hydrophobic surface: 540.771	Hydrophilic surface: 118.538

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.