MMsINC Database Search


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MMsINC code: MMs02364892

Type: Neutral
Formula: C₁₂H₁₇NO₃

SMILES:

Oc1cc(NC(OC(C(C)C)C)=O)ccc1

InChI:

InChI=1/C12H17NO3/c1-8(2)9(3)16-12(15)13-10-5-4-6-11(14)7-10/h4-9,14H,1-3H3,(H,13,15)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.5124 kcal/mol

Physical Properties
Molecular Weight: 223.272 g/mol	logS: -2.3598	SlogP: 2.9852	Reactive groups: 0

Topological Properties
Globularity: 0.0463297	Sterimol/B1: 2.27577	Sterimol/B2: 2.53359	Sterimol/B3: 3.82076
Sterimol/B4: 5.88934	Sterimol/L: 14.5791

Surface and Volume Properties
Accessible surface: 464.186	Positive charged surface: 302.531	Negative charged surface: 161.656	Volume: 224.625
Hydrophobic surface: 306.133	Hydrophilic surface: 158.053

Pharmacophoric Properties
Hydrogen bond donors: 2	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.