MMsINC Database Search


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MMsINC code: MMs03068197

Type: Neutral
Formula: C₂₁H₂₃NO₃

SMILES:

O(C)c1ccccc1-c1[nH]c2c(cc(cc2)C(CC)C)c1CC(O)=O

InChI:

InChI=1/C21H23NO3/c1-4-13(2)14-9-10-18-16(11-14)17(12-20(23)24)21(22-18)15-7-5-6-8-19(15)25-3/h5-11,13,22H,4,12H2,1-3H3,(H,23,24)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7663 kcal/mol

Physical Properties
Molecular Weight: 337.419 g/mol	logS: -6.17079	SlogP: 4.98407	Reactive groups: 0

Topological Properties
Globularity: 0.0742774	Sterimol/B1: 3.20662	Sterimol/B2: 4.13128	Sterimol/B3: 4.25536
Sterimol/B4: 5.8074	Sterimol/L: 16.857

Surface and Volume Properties
Accessible surface: 592.931	Positive charged surface: 396.473	Negative charged surface: 192.589	Volume: 339.5
Hydrophobic surface: 462.308	Hydrophilic surface: 130.623

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.