MMsINC Database Search


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MMsINC code: MMs02628808

Type: Neutral
Formula: C₁₂H₁₃NO₃

SMILES:

O=C1c2c(NCC1C(OCC)=O)cccc2

InChI:

InChI=1/C12H13NO3/c1-2-16-12(15)9-7-13-10-6-4-3-5-8(10)11(9)14/h3-6,9,13H,2,7H2,1H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0028 kcal/mol

Physical Properties
Molecular Weight: 219.24 g/mol	logS: -2.12695	SlogP: 1.4741	Reactive groups: 0

Topological Properties
Globularity: 0.182141	Sterimol/B1: 3.12784	Sterimol/B2: 3.23781	Sterimol/B3: 4.61532
Sterimol/B4: 6.06342	Sterimol/L: 12.2181

Surface and Volume Properties
Accessible surface: 430.343	Positive charged surface: 286.909	Negative charged surface: 143.435	Volume: 209.125
Hydrophobic surface: 315.554	Hydrophilic surface: 114.789

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.