NCID-ZINC01699888

MMsINC code: MMs02329807

• Type: Neutral
• Formula: C₉H₈
• SMILES: C1C=Cc2c1cccc2
• InChI: InChI=1/C9H8/c1-2-5-9-7-3-6-8(9)4-1/h1-6H,7H2

Potential Energy
Epot(MMFF94)=29.6405 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 116.163 g/mol
• logS: -2.36158
• SlogP: 2.25587
• Reactive groups: 0

Topological Properties

• Globularity: 0.023678
• Sterimol/B1: 2.37801
• Sterimol/B2: 2.38109
• Sterimol/B3: 3.21704
• Sterimol/B4: 4.68503
• Sterimol/L: 9.6578

Surface and Volume Properties

• Accessible surface: 304.639
• Positive charged surface: 181.627
• Negative charged surface: 123.012
• Volume: 130.75
• Hydrophobic surface: 283.752
• Hydrophilic surface: 20.887

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• 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