MMsINC Database Search


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MMsINC code: MMs02360474

Type: Neutral
Formula: C₁₂H₁₅NO₃

SMILES:

OC(=O)C(N(C)C)CC(=O)c1ccccc1

InChI:

InChI=1/C12H15NO3/c1-13(2)10(12(15)16)8-11(14)9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3,(H,15,16)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8115 kcal/mol

Physical Properties
Molecular Weight: 221.256 g/mol	logS: -1.46544	SlogP: 1.2742	Reactive groups: 0

Topological Properties
Globularity: 0.0987649	Sterimol/B1: 2.30687	Sterimol/B2: 2.98377	Sterimol/B3: 3.93517
Sterimol/B4: 5.94816	Sterimol/L: 12.9924

Surface and Volume Properties
Accessible surface: 435.581	Positive charged surface: 295.581	Negative charged surface: 140	Volume: 216.375
Hydrophobic surface: 335.291	Hydrophilic surface: 100.29

Pharmacophoric Properties
Hydrogen bond donors: 2	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.