MMsINC Database Search


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MMsINC code: MMs03070649

Type: Neutral
Formula: C₂₀H₂₁NO₃

SMILES:

O(CC)c1ccccc1-c1[nH]c2c(c1CC(O)=O)c(cc(c2)C)C

InChI:

InChI=1/C20H21NO3/c1-4-24-17-8-6-5-7-14(17)20-15(11-18(22)23)19-13(3)9-12(2)10-16(19)21-20/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)=77.3223 kcal/mol

Physical Properties
Molecular Weight: 323.392 g/mol	logS: -5.42626	SlogP: 4.47751	Reactive groups: 0

Topological Properties
Globularity: 0.273019	Sterimol/B1: 2.08951	Sterimol/B2: 2.2746	Sterimol/B3: 7.715
Sterimol/B4: 8.40236	Sterimol/L: 14.5807

Surface and Volume Properties
Accessible surface: 582.531	Positive charged surface: 358.725	Negative charged surface: 219.694	Volume: 322.25
Hydrophobic surface: 456.967	Hydrophilic surface: 125.564

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

MMs03070650
PUBCHEM-ZINC03755071