MMsINC Database Search


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MMsINC code: MMs03913903

Type: Neutral
Formula: C₁₄H₂₀O₂

SMILES:

OC(=O)C(CCCCC)c1ccccc1C

InChI:

InChI=1/C14H20O2/c1-3-4-5-10-13(14(15)16)12-9-7-6-8-11(12)2/h6-9,13H,3-5,10H2,1-2H3,(H,15,16)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5981 kcal/mol

Physical Properties
Molecular Weight: 220.312 g/mol	logS: -4.15232	SlogP: 3.74352	Reactive groups: 0

Topological Properties
Globularity: 0.133305	Sterimol/B1: 2.9315	Sterimol/B2: 4.07861	Sterimol/B3: 4.45118
Sterimol/B4: 5.39573	Sterimol/L: 14.6454

Surface and Volume Properties
Accessible surface: 476.004	Positive charged surface: 317.184	Negative charged surface: 158.82	Volume: 238.75
Hydrophobic surface: 378.454	Hydrophilic surface: 97.55

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

MMs03913904
SIAL-ZINC02159887