MMsINC Database Search


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MMsINC code: MMs00849092

Type: Neutral
Formula: C₁₈H₁₈N₂O₃

SMILES:

O(Cc1ccccc1)c1cc2c([nH]cc2CC(N)C(O)=O)cc1

InChI:

InChI=1/C18H18N2O3/c19-16(18(21)22)8-13-10-20-17-7-6-14(9-15(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)=76.444 kcal/mol

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

Topological Properties
Globularity: 0.0579054	Sterimol/B1: 3.5481	Sterimol/B2: 3.693	Sterimol/B3: 4.29299
Sterimol/B4: 7.25238	Sterimol/L: 15.9291

Surface and Volume Properties
Accessible surface: 576.893	Positive charged surface: 343.77	Negative charged surface: 228.844	Volume: 300
Hydrophobic surface: 382.895	Hydrophilic surface: 193.998

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.