MMsINC Database Search


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MMsINC code: MMs00019363

Type: Neutral
Formula: C₉H₁₁NO₃

SMILES:

Oc1cc(ccc1O)C(=O)CNC

InChI:

InChI=1/C9H11NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,10-12H,5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3044 kcal/mol

Physical Properties
Molecular Weight: 181.191 g/mol	logS: -0.73283	SlogP: 0.4999	Reactive groups: 0

Topological Properties
Globularity: 0.0210501	Sterimol/B1: 2.40168	Sterimol/B2: 2.4125	Sterimol/B3: 3.83332
Sterimol/B4: 4.03663	Sterimol/L: 13

Surface and Volume Properties
Accessible surface: 386.537	Positive charged surface: 271.319	Negative charged surface: 115.217	Volume: 173.125
Hydrophobic surface: 230.039	Hydrophilic surface: 156.498

Pharmacophoric Properties
Hydrogen bond donors: 3	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.