MMsINC Database Search


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MMsINC code: MMs00022592

Type: Neutral
Formula: C₁₁H₁₁NO₃

SMILES:

Oc1cc2cc([nH]c2cc1)C(OCC)=O

InChI:

InChI=1/C11H11NO3/c1-2-15-11(14)10-6-7-5-8(13)3-4-9(7)12-10/h3-6,12-13H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.7739 kcal/mol

Physical Properties
Molecular Weight: 205.213 g/mol	logS: -2.17469	SlogP: 2.0502	Reactive groups: 0

Topological Properties
Globularity: 0.011352	Sterimol/B1: 2.37726	Sterimol/B2: 2.40402	Sterimol/B3: 3.34035
Sterimol/B4: 4.83836	Sterimol/L: 14.8443

Surface and Volume Properties
Accessible surface: 424.367	Positive charged surface: 259.129	Negative charged surface: 159.825	Volume: 193.5
Hydrophobic surface: 279.779	Hydrophilic surface: 144.588

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.