MMsINC Database Search


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MMsINC code: MMs00000442

Type: Neutral
Formula: C₁₀H₁₂O₂

SMILES:

OC(=O)Cc1cc(ccc1C)C

InChI:

InChI=1/C10H12O2/c1-7-3-4-8(2)9(5-7)6-10(11)12/h3-5H,6H2,1-2H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.3327 kcal/mol

Physical Properties
Molecular Weight: 164.204 g/mol	logS: -2.36359	SlogP: 1.93051	Reactive groups: 0

Topological Properties
Globularity: 0.0999974	Sterimol/B1: 2.54591	Sterimol/B2: 2.89758	Sterimol/B3: 3.26801
Sterimol/B4: 5.59002	Sterimol/L: 10.7865

Surface and Volume Properties
Accessible surface: 366.533	Positive charged surface: 223.623	Negative charged surface: 142.909	Volume: 169.875
Hydrophobic surface: 278.272	Hydrophilic surface: 88.261

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

MMs00000443
ACDBLOCKS-ZINC02146640