MMsINC Database Search


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MMsINC code: MMs00001261

Type: Neutral
Formula: C₁₄H₁₃NO₃

SMILES:

O(c1cc(ccc1)C(N)C(O)=O)c1ccccc1

InChI:

InChI=1/C14H13NO3/c15-13(14(16)17)10-5-4-8-12(9-10)18-11-6-2-1-3-7-11/h1-9,13H,15H2,(H,16,17)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1238 kcal/mol

Physical Properties
Molecular Weight: 243.262 g/mol	logS: -2.82835	SlogP: 2.6588	Reactive groups: 0

Topological Properties
Globularity: 0.143471	Sterimol/B1: 2.83491	Sterimol/B2: 3.72407	Sterimol/B3: 4.56419
Sterimol/B4: 4.95181	Sterimol/L: 13.9657

Surface and Volume Properties
Accessible surface: 466.775	Positive charged surface: 266.783	Negative charged surface: 199.992	Volume: 230.375
Hydrophobic surface: 325.9	Hydrophilic surface: 140.875

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs00001262
ACDBLOCKS-ZINC03676808