MMsINC Database Search


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MMsINC code: MMs00508762

Type: Neutral
Formula: C₂₁H₂₃NO₄

SMILES:

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

InChI:

InChI=1/C21H23NO4/c1-4-15-5-8-17(9-6-15)26-12-11-22-14(2)20(21(24)25-3)18-13-16(23)7-10-19(18)22/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)=78.6089 kcal/mol

Physical Properties
Molecular Weight: 353.418 g/mol	logS: -4.73582	SlogP: 4.34969	Reactive groups: 0

Topological Properties
Globularity: 0.103278	Sterimol/B1: 2.88293	Sterimol/B2: 4.19966	Sterimol/B3: 5.39325
Sterimol/B4: 7.48268	Sterimol/L: 17.3485

Surface and Volume Properties
Accessible surface: 659.975	Positive charged surface: 417.851	Negative charged surface: 236.849	Volume: 352.125
Hydrophobic surface: 538.963	Hydrophilic surface: 121.012

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.