MMsINC Database Search


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MMsINC code: MMs03030363

Type: Neutral
Formula: C₉H₁₁NO₃

SMILES:

Oc1cc(N)ccc1C(OCC)=O

InChI:

InChI=1/C9H11NO3/c1-2-13-9(12)7-4-3-6(10)5-8(7)11/h3-5,11H,2,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3012 kcal/mol

Physical Properties
Molecular Weight: 181.191 g/mol	logS: -1.45275	SlogP: 1.1511	Reactive groups: 0

Topological Properties
Globularity: 0.0159663	Sterimol/B1: 2.40688	Sterimol/B2: 2.4779	Sterimol/B3: 3.10125
Sterimol/B4: 5.24426	Sterimol/L: 13.2334

Surface and Volume Properties
Accessible surface: 387.895	Positive charged surface: 268.219	Negative charged surface: 119.676	Volume: 170.375
Hydrophobic surface: 228.765	Hydrophilic surface: 159.13

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