MMsINC Database Search


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MMsINC code: MMs02233963

Type: Neutral
Formula: C₁₄H₁₈O₂

SMILES:

OC(=O)Cc1ccc(cc1)C1CCCCC1

InChI:

InChI=1/C14H18O2/c15-14(16)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h6-9,12H,1-5,10H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.1701 kcal/mol

Physical Properties
Molecular Weight: 218.296 g/mol	logS: -4.36373	SlogP: 3.36137	Reactive groups: 0

Topological Properties
Globularity: 0.096957	Sterimol/B1: 2.63987	Sterimol/B2: 2.71034	Sterimol/B3: 4.62317
Sterimol/B4: 4.73285	Sterimol/L: 14.7127

Surface and Volume Properties
Accessible surface: 448.078	Positive charged surface: 317.126	Negative charged surface: 130.952	Volume: 228.25
Hydrophobic surface: 352.914	Hydrophilic surface: 95.164

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

MMs02233964
NCID-ZINC01575003