MMsINC Database Search


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MMsINC code: MMs02219527

Type: Neutral
Formula: C₉H₁₂O₂

SMILES:

OC(=O)C1C2CCC1C=CC2

InChI:

InChI=1/C9H12O2/c10-9(11)8-6-2-1-3-7(8)5-4-6/h1-2,6-8H,3-5H2,(H,10,11)/t6-,7+,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.2916 kcal/mol

Physical Properties
Molecular Weight: 152.193 g/mol	logS: -1.20498	SlogP: 1.6733	Reactive groups: 0

Topological Properties
Globularity: 0.552077	Sterimol/B1: 2.649	Sterimol/B2: 3.59473	Sterimol/B3: 3.73935
Sterimol/B4: 5.24151	Sterimol/L: 9.02513

Surface and Volume Properties
Accessible surface: 320.606	Positive charged surface: 236.497	Negative charged surface: 84.1085	Volume: 149.625
Hydrophobic surface: 226.44	Hydrophilic surface: 94.166

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

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

MMs02219528
NCID-ZINC01555917