MMsINC Database Search


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MMsINC code: MMs02493504

Type: Neutral
Formula: C₇H₇NO₂

SMILES:

Oc1cccc(C)c1N=O

InChI:

InChI=1/C7H7NO2/c1-5-3-2-4-6(9)7(5)8-10/h2-4,9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3945 kcal/mol

Physical Properties
Molecular Weight: 137.138 g/mol	logS: -1.64034	SlogP: 2.09852	Reactive groups: 0

Topological Properties
Globularity: 0.0362232	Sterimol/B1: 2.08671	Sterimol/B2: 2.49966	Sterimol/B3: 4.18662
Sterimol/B4: 4.93314	Sterimol/L: 8.77375

Surface and Volume Properties
Accessible surface: 303.373	Positive charged surface: 157.869	Negative charged surface: 145.505	Volume: 127.5
Hydrophobic surface: 252.559	Hydrophilic surface: 50.814

Pharmacophoric Properties
Hydrogen bond donors: 1	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.