MMsINC Database Search


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MMsINC code: MMs02394477

Type: Neutral
Formula: C₁₄H₁₈O₂

SMILES:

OC(=O)CCCC1CCCc2c1cccc2

InChI:

InChI=1/C14H18O2/c15-14(16)10-4-8-12-7-3-6-11-5-1-2-9-13(11)12/h1-2,5,9,12H,3-4,6-8,10H2,(H,15,16)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.8449 kcal/mol

Physical Properties
Molecular Weight: 218.296 g/mol	logS: -3.73043	SlogP: 3.36137	Reactive groups: 0

Topological Properties
Globularity: 0.0498309	Sterimol/B1: 2.78878	Sterimol/B2: 3.16382	Sterimol/B3: 3.22659
Sterimol/B4: 6.78319	Sterimol/L: 14.2711

Surface and Volume Properties
Accessible surface: 448.538	Positive charged surface: 299.504	Negative charged surface: 149.034	Volume: 225.25
Hydrophobic surface: 349.238	Hydrophilic surface: 99.3

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02394478
NCID-ZINC04705838