MMsINC Database Search


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MMsINC code: MMs02356434

Type: Neutral
Formula: C₁₈H₂₀O₂

SMILES:

OC(=O)C(CCCC)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C18H20O2/c1-2-3-9-17(18(19)20)16-12-10-15(11-13-16)14-7-5-4-6-8-14/h4-8,10-13,17H,2-3,9H2,1H3,(H,19,20)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1365 kcal/mol

Physical Properties
Molecular Weight: 268.356 g/mol	logS: -5.58956	SlogP: 4.712	Reactive groups: 0

Topological Properties
Globularity: 0.0774567	Sterimol/B1: 2.47321	Sterimol/B2: 2.9504	Sterimol/B3: 4.85021
Sterimol/B4: 5.34823	Sterimol/L: 17.5051

Surface and Volume Properties
Accessible surface: 533.766	Positive charged surface: 312.094	Negative charged surface: 209.157	Volume: 282.5
Hydrophobic surface: 429.889	Hydrophilic surface: 103.877

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

MMs02356435
NCID-ZINC01734025