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MMsINC code: MMs02251869

Type: Neutral
Formula: C₁₈H₁₈N₂O₃

SMILES:

O(Cc1ccccc1)c1cc2[nH]cc(c2cc1)CC(N)C(O)=O

InChI:

InChI=1/C18H18N2O3/c19-16(18(21)22)8-13-10-20-17-9-14(6-7-15(13)17)23-11-12-4-2-1-3-5-12/h1-7,9-10,16,20H,8,11,19H2,(H,21,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9348 kcal/mol

Physical Properties
Molecular Weight: 310.353 g/mol	logS: -3.21529	SlogP: 2.96767	Reactive groups: 0

Topological Properties
Globularity: 0.0465686	Sterimol/B1: 3.56102	Sterimol/B2: 3.87591	Sterimol/B3: 4.75718
Sterimol/B4: 5.15158	Sterimol/L: 18.4856

Surface and Volume Properties
Accessible surface: 573.995	Positive charged surface: 336.245	Negative charged surface: 233.732	Volume: 298.375
Hydrophobic surface: 384.331	Hydrophilic surface: 189.664

Pharmacophoric Properties
Hydrogen bond donors: 4	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.