MMsINC Database Search


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MMsINC code: MMs01651547

Type: Neutral
Formula: C₁₈H₁₈N₂O₄

SMILES:

o1cccc1Cn1c(C)c(cc1C)C(=O)CO\N=C\c1occc1

InChI:

InChI=1/C18H18N2O4/c1-13-9-17(14(2)20(13)11-16-6-4-8-23-16)18(21)12-24-19-10-15-5-3-7-22-15/h3-10H,11-12H2,1-2H3/b19-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1682 kcal/mol

Physical Properties
Molecular Weight: 326.352 g/mol	logS: -3.95284	SlogP: 3.83904	Reactive groups: 0

Topological Properties
Globularity: 0.0500566	Sterimol/B1: 2.28233	Sterimol/B2: 3.09742	Sterimol/B3: 4.99153
Sterimol/B4: 7.04859	Sterimol/L: 19.4059

Surface and Volume Properties
Accessible surface: 611.284	Positive charged surface: 343.987	Negative charged surface: 267.297	Volume: 313.75
Hydrophobic surface: 510.04	Hydrophilic surface: 101.244

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.