MMsINC Database Search


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MMsINC code: MMs02181721

Type: Neutral
Formula: C₁₁H₁₂O₂

SMILES:

OC(=O)c1c2CCCCc2ccc1

InChI:

InChI=1/C11H12O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h3,5,7H,1-2,4,6H2,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2107 kcal/mol

Physical Properties
Molecular Weight: 176.215 g/mol	logS: -3.23052	SlogP: 2.26354	Reactive groups: 0

Topological Properties
Globularity: 0.0643063	Sterimol/B1: 2.45262	Sterimol/B2: 2.93356	Sterimol/B3: 2.96355
Sterimol/B4: 6.45165	Sterimol/L: 10.6985

Surface and Volume Properties
Accessible surface: 362.149	Positive charged surface: 240.476	Negative charged surface: 121.673	Volume: 175.5
Hydrophobic surface: 278.143	Hydrophilic surface: 84.006

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

MMs02181722
MDPI-ZINC03848335