MMsINC Database Search


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MMsINC code: MMs00902601

Type: Neutral
Formula: C₁₂H₁₃NO₃

SMILES:

O=C1N(CCC1)c1cc(ccc1C)C(O)=O

InChI:

InChI=1/C12H13NO3/c1-8-4-5-9(12(15)16)7-10(8)13-6-2-3-11(13)14/h4-5,7H,2-3,6H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5841 kcal/mol

Physical Properties
Molecular Weight: 219.24 g/mol	logS: -1.84338	SlogP: 1.82002	Reactive groups: 0

Topological Properties
Globularity: 0.10058	Sterimol/B1: 2.34758	Sterimol/B2: 3.304	Sterimol/B3: 4.08634
Sterimol/B4: 7.04333	Sterimol/L: 12.404

Surface and Volume Properties
Accessible surface: 424.089	Positive charged surface: 259.642	Negative charged surface: 164.447	Volume: 209.25
Hydrophobic surface: 292.146	Hydrophilic surface: 131.943

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00902602
CHEMDIV-ZINC03018334