MMsINC Database Search


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MMsINC code: MMs02904122

Type: Neutral
Formula: C₉H₁₁NO₄

SMILES:

Oc1ccc(O)cc1C(=O)NCCO

InChI:

InChI=1/C9H11NO4/c11-4-3-10-9(14)7-5-6(12)1-2-8(7)13/h1-2,5,11-13H,3-4H2,(H,10,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9874 kcal/mol

Physical Properties
Molecular Weight: 197.19 g/mol	logS: -0.60457	SlogP: -0.1801	Reactive groups: 0

Topological Properties
Globularity: 0.0262818	Sterimol/B1: 2.58192	Sterimol/B2: 2.70942	Sterimol/B3: 3.9833
Sterimol/B4: 5.06068	Sterimol/L: 12.3333

Surface and Volume Properties
Accessible surface: 396.766	Positive charged surface: 271.537	Negative charged surface: 125.23	Volume: 178.75
Hydrophobic surface: 215.985	Hydrophilic surface: 180.781

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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: no related molecules available.