MMsINC Database Search


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MMsINC code: MMs02889572

Type: Neutral
Formula: C₁₂H₁₅NO₃

SMILES:

O(C(=O)CCNC(=O)c1ccccc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.3847 kcal/mol

Physical Properties
Molecular Weight: 221.256 g/mol	logS: -2.14831	SlogP: 1.3696	Reactive groups: 1

Topological Properties
Globularity: 0.0109324	Sterimol/B1: 2.37584	Sterimol/B2: 2.37614	Sterimol/B3: 3.42777
Sterimol/B4: 4.68299	Sterimol/L: 17.1385

Surface and Volume Properties
Accessible surface: 475.565	Positive charged surface: 303.262	Negative charged surface: 172.303	Volume: 222.75
Hydrophobic surface: 367.968	Hydrophilic surface: 107.597

Pharmacophoric Properties
Hydrogen bond donors: 1	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.