MMsINC Database Search


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MMsINC code: MMs02341386

Type: Neutral
Formula: C₁₀H₁₀O₂

SMILES:

OC(=O)c1ccc(cc1)C(C)=C

InChI:

InChI=1/C10H10O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-6H,1H2,2H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0955 kcal/mol

Physical Properties
Molecular Weight: 162.188 g/mol	logS: -2.78137	SlogP: 2.4179	Reactive groups: 0

Topological Properties
Globularity: 0.0744152	Sterimol/B1: 2.41767	Sterimol/B2: 2.63466	Sterimol/B3: 3.99467
Sterimol/B4: 4.49267	Sterimol/L: 11.9229

Surface and Volume Properties
Accessible surface: 368.625	Positive charged surface: 207.637	Negative charged surface: 160.988	Volume: 166.125
Hydrophobic surface: 239.322	Hydrophilic surface: 129.303

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs02341387
NCID-ZINC01715561