MMsINC Database Search


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MMsINC code: MMs02122642

Type: Neutral
Formula: C₉H₁₁NO₄

SMILES:

Oc1cc(ccc1O)C(N)CC(O)=O

InChI:

InChI=1/C9H11NO4/c10-6(4-9(13)14)5-1-2-7(11)8(12)3-5/h1-3,6,11-12H,4,10H2,(H,13,14)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7005 kcal/mol

Physical Properties
Molecular Weight: 197.19 g/mol	logS: -0.20366	SlogP: 0.6678	Reactive groups: 0

Topological Properties
Globularity: 0.114904	Sterimol/B1: 2.49391	Sterimol/B2: 3.00251	Sterimol/B3: 3.56995
Sterimol/B4: 5.13965	Sterimol/L: 12.6062

Surface and Volume Properties
Accessible surface: 388.508	Positive charged surface: 247.451	Negative charged surface: 141.057	Volume: 175.25
Hydrophobic surface: 148.314	Hydrophilic surface: 240.194

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: no related molecules available.