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MMsINC code: MMs02122003

Type: Neutral
Formula: C₂₂H₂₃NO₃

SMILES:

O(Cc1ccccc1)c1ccc(cc1)C(n1c(ccc1C)C)CC(O)=O

InChI:

InChI=1/C22H23NO3/c1-16-8-9-17(2)23(16)21(14-22(24)25)19-10-12-20(13-11-19)26-15-18-6-4-3-5-7-18/h3-13,21H,14-15H2,1-2H3,(H,24,25)/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.841 kcal/mol

Physical Properties
Molecular Weight: 349.43 g/mol	logS: -3.81283	SlogP: 5.10994	Reactive groups: 0

Topological Properties
Globularity: 0.0572127	Sterimol/B1: 3.18803	Sterimol/B2: 3.41914	Sterimol/B3: 3.93751
Sterimol/B4: 8.46401	Sterimol/L: 18.3134

Surface and Volume Properties
Accessible surface: 611.582	Positive charged surface: 369.81	Negative charged surface: 241.772	Volume: 348.125
Hydrophobic surface: 511.241	Hydrophilic surface: 100.341

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02122004
KEYORGANICS-ZINC04089661