MMsINC Database Search


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MMsINC code: MMs02225412

Type: Neutral
Formula: C₂₂H₂₁NO₃

SMILES:

O(C(c1ccccc1)c1ccccc1)c1ccc(cc1)CC(N)C(O)=O

InChI:

InChI=1/C22H21NO3/c23-20(22(24)25)15-16-11-13-19(14-12-16)26-21(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,20-21H,15,23H2,(H,24,25)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.904 kcal/mol

Physical Properties
Molecular Weight: 347.414 g/mol	logS: -4.69329	SlogP: 3.90487	Reactive groups: 0

Topological Properties
Globularity: 0.119214	Sterimol/B1: 2.097	Sterimol/B2: 3.61164	Sterimol/B3: 4.32128
Sterimol/B4: 9.06182	Sterimol/L: 17.4022

Surface and Volume Properties
Accessible surface: 631.619	Positive charged surface: 363.541	Negative charged surface: 268.079	Volume: 346.25
Hydrophobic surface: 492.513	Hydrophilic surface: 139.106

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.