MMsINC Database Search


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MMsINC code: MMs00093633

Type: Neutral
Formula: C₁₂H₁₃NO₄

SMILES:

O1CC(=O)N(c2cc(ccc12)C)C(C(O)=O)C

InChI:

InChI=1/C12H13NO4/c1-7-3-4-10-9(5-7)13(8(2)12(15)16)11(14)6-17-10/h3-5,8H,6H2,1-2H3,(H,15,16)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2793 kcal/mol

Physical Properties
Molecular Weight: 235.239 g/mol	logS: -2.47717	SlogP: 1.19352	Reactive groups: 0

Topological Properties
Globularity: 0.133445	Sterimol/B1: 2.2159	Sterimol/B2: 3.48155	Sterimol/B3: 4.00466
Sterimol/B4: 7.10598	Sterimol/L: 10.9093

Surface and Volume Properties
Accessible surface: 428.754	Positive charged surface: 263.105	Negative charged surface: 165.649	Volume: 214.5
Hydrophobic surface: 291.659	Hydrophilic surface: 137.095

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

MMs00093634
ASINEX-ZINC00216548