MMsINC Database Search


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MMsINC code: MMs03067370

Type: Neutral
Formula: C₂₀H₂₁NO₄

SMILES:

O(C)c1c(cccc1OC)-c1[nH]c2c(cccc2CC)c1CC(O)=O

InChI:

InChI=1/C20H21NO4/c1-4-12-7-5-8-13-15(11-17(22)23)19(21-18(12)13)14-9-6-10-16(24-2)20(14)25-3/h5-10,21H,4,11H2,1-3H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2462 kcal/mol

Physical Properties
Molecular Weight: 339.391 g/mol	logS: -4.87728	SlogP: 4.04154	Reactive groups: 0

Topological Properties
Globularity: 0.159321	Sterimol/B1: 2.53052	Sterimol/B2: 3.20566	Sterimol/B3: 5.73936
Sterimol/B4: 8.222	Sterimol/L: 15.0934

Surface and Volume Properties
Accessible surface: 580.848	Positive charged surface: 407.638	Negative charged surface: 169.684	Volume: 328.875
Hydrophobic surface: 474.038	Hydrophilic surface: 106.81

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.