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MMsINC code: MMs03067376

Type: Neutral
Formula: C₂₀H₂₁NO₃

SMILES:

O(CC)c1ccc(cc1)-c1[nH]c2c(cccc2CC)c1CC(O)=O

InChI:

InChI=1/C20H21NO3/c1-3-13-6-5-7-16-17(12-18(22)23)20(21-19(13)16)14-8-10-15(11-9-14)24-4-2/h5-11,21H,3-4,12H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9472 kcal/mol

Physical Properties
Molecular Weight: 323.392 g/mol	logS: -5.15411	SlogP: 4.42304	Reactive groups: 0

Topological Properties
Globularity: 0.0543827	Sterimol/B1: 2.03384	Sterimol/B2: 2.54643	Sterimol/B3: 4.71756
Sterimol/B4: 8.59916	Sterimol/L: 17.0004

Surface and Volume Properties
Accessible surface: 598.991	Positive charged surface: 373.966	Negative charged surface: 221.5	Volume: 320.625
Hydrophobic surface: 452.939	Hydrophilic surface: 146.052

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03067377
PUBCHEM-ZINC03742461