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MMsINC code: MMs00015140

Type: Neutral
Formula: C₁₁H₁₁NO₄

SMILES:

OC(=O)C1(N)CCc2c1ccc(c2)C(O)=O

InChI:

InChI=1/C11H11NO4/c12-11(10(15)16)4-3-6-5-7(9(13)14)1-2-8(6)11/h1-2,5H,3-4,12H2,(H,13,14)(H,15,16)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4795 kcal/mol

Physical Properties
Molecular Weight: 221.212 g/mol	logS: -1.40068	SlogP: 0.88107	Reactive groups: 0

Topological Properties
Globularity: 0.107563	Sterimol/B1: 2.97699	Sterimol/B2: 3.45446	Sterimol/B3: 3.71086
Sterimol/B4: 5.58626	Sterimol/L: 11.4842

Surface and Volume Properties
Accessible surface: 397.337	Positive charged surface: 237.112	Negative charged surface: 160.225	Volume: 193.625
Hydrophobic surface: 175.303	Hydrophilic surface: 222.034

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

MMs00015141
ACROSORGANICS-ZINC03823569