MMsINC Database Search


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MMsINC code: MMs03218542

Type: Neutral
Formula: C₉H₉NO₂

SMILES:

OC1C=Cc2c(ccnc2)C1O

InChI:

InChI=1/C9H9NO2/c11-8-2-1-6-5-10-4-3-7(6)9(8)12/h1-5,8-9,11-12H/t8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2985 kcal/mol

Physical Properties
Molecular Weight: 163.176 g/mol	logS: -0.32344	SlogP: 0.5982	Reactive groups: 0

Topological Properties
Globularity: 0.206807	Sterimol/B1: 2.60177	Sterimol/B2: 3.29348	Sterimol/B3: 3.61117
Sterimol/B4: 5.28869	Sterimol/L: 9.64838

Surface and Volume Properties
Accessible surface: 334.736	Positive charged surface: 245.842	Negative charged surface: 88.8938	Volume: 154.375
Hydrophobic surface: 213.849	Hydrophilic surface: 120.887

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.