MMsINC Database Search


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MMsINC code: MMs00454781

Type: Neutral
Formula: C₇H₇NO₃

SMILES:

Oc1cc(ccc1O)C(=O)N

InChI:

InChI=1/C7H7NO3/c8-7(11)4-1-2-5(9)6(10)3-4/h1-3,9-10H,(H2,8,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2332 kcal/mol

Physical Properties
Molecular Weight: 153.137 g/mol	logS: -0.9131	SlogP: 0.1967	Reactive groups: 0

Topological Properties
Globularity: 0.0108872	Sterimol/B1: 2.097	Sterimol/B2: 2.26273	Sterimol/B3: 2.94441
Sterimol/B4: 4.84761	Sterimol/L: 10.3433

Surface and Volume Properties
Accessible surface: 316.16	Positive charged surface: 186.305	Negative charged surface: 129.855	Volume: 134.125
Hydrophobic surface: 117.985	Hydrophilic surface: 198.175

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.