MMsINC Database Search


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MMsINC code: MMs02488857

Type: Neutral
Formula: C₁₈H₁₈N₂O₃

SMILES:

O=C1N2C(CC=C1C(OCC)=O)c1[nH]c3c(c1CC2)cccc3

InChI:

InChI=1/C18H18N2O3/c1-2-23-18(22)13-7-8-15-16-12(9-10-20(15)17(13)21)11-5-3-4-6-14(11)19-16/h3-7,15,19H,2,8-10H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9169 kcal/mol

Physical Properties
Molecular Weight: 310.353 g/mol	logS: -3.33326	SlogP: 2.58237	Reactive groups: 0

Topological Properties
Globularity: 0.0551167	Sterimol/B1: 2.6829	Sterimol/B2: 2.93006	Sterimol/B3: 4.55118
Sterimol/B4: 5.80276	Sterimol/L: 17.5266

Surface and Volume Properties
Accessible surface: 548.152	Positive charged surface: 370.293	Negative charged surface: 172.337	Volume: 294.625
Hydrophobic surface: 424.518	Hydrophilic surface: 123.634

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.