MMsINC Database Search


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MMsINC code: MMs03067472

Type: Neutral
Formula: C₂₁H₂₃NO₃

SMILES:

O(CC)c1ccccc1-c1[nH]c2c(cccc2C(C)C)c1CC(O)=O

InChI:

InChI=1/C21H23NO3/c1-4-25-18-11-6-5-8-16(18)21-17(12-19(23)24)15-10-7-9-14(13(2)3)20(15)22-21/h5-11,13,22H,4,12H2,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3174 kcal/mol

Physical Properties
Molecular Weight: 337.419 g/mol	logS: -5.66933	SlogP: 4.98407	Reactive groups: 0

Topological Properties
Globularity: 0.278099	Sterimol/B1: 2.1608	Sterimol/B2: 3.96855	Sterimol/B3: 5.76561
Sterimol/B4: 8.34831	Sterimol/L: 13.5718

Surface and Volume Properties
Accessible surface: 606.855	Positive charged surface: 391.318	Negative charged surface: 212.39	Volume: 338.75
Hydrophobic surface: 443.843	Hydrophilic surface: 163.012

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

MMs03067473
PUBCHEM-ZINC03742576