MMsINC Database Search


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MMsINC code: MMs00001305

Type: Neutral
Formula: C₁₂H₁₇NO₃

SMILES:

O(CCCC)c1ccc(cc1)C(N)C(O)=O

InChI:

InChI=1/C12H17NO3/c1-2-3-8-16-10-6-4-9(5-7-10)11(13)12(14)15/h4-7,11H,2-3,8,13H2,1H3,(H,14,15)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1102 kcal/mol

Physical Properties
Molecular Weight: 223.272 g/mol	logS: -2.14022	SlogP: 2.0454	Reactive groups: 0

Topological Properties
Globularity: 0.0500944	Sterimol/B1: 3.1894	Sterimol/B2: 3.41486	Sterimol/B3: 3.70387
Sterimol/B4: 4.53229	Sterimol/L: 14.9877

Surface and Volume Properties
Accessible surface: 473.398	Positive charged surface: 315.546	Negative charged surface: 157.852	Volume: 225.375
Hydrophobic surface: 304.413	Hydrophilic surface: 168.985

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00001306
ACDBLOCKS-ZINC03676960