MMsINC Database Search


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MMsINC code: MMs02235888

Type: Neutral
Formula: C₁₄H₂₄O₂

SMILES:

OC=1C(=O)CC(CC=1CC(C)C)CC(C)C

InChI:

InChI=1/C14H24O2/c1-9(2)5-11-7-12(6-10(3)4)14(16)13(15)8-11/h9-11,16H,5-8H2,1-4H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.175 kcal/mol

Physical Properties
Molecular Weight: 224.344 g/mol	logS: -3.83973	SlogP: 3.8698	Reactive groups: 1

Topological Properties
Globularity: 0.117888	Sterimol/B1: 2.08551	Sterimol/B2: 4.0412	Sterimol/B3: 4.65031
Sterimol/B4: 6.04214	Sterimol/L: 12.6414

Surface and Volume Properties
Accessible surface: 472.913	Positive charged surface: 336.201	Negative charged surface: 136.713	Volume: 247.875
Hydrophobic surface: 319.366	Hydrophilic surface: 153.547

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02235889
NCID-ZINC01577666