MMsINC Database Search


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MMsINC code: MMs02394913

Type: Neutral
Formula: C₁₅H₁₈O₂

SMILES:

O=C1C(CCCC1C)C(=O)Cc1ccccc1

InChI:

InChI=1/C15H18O2/c1-11-6-5-9-13(15(11)17)14(16)10-12-7-3-2-4-8-12/h2-4,7-8,11,13H,5-6,9-10H2,1H3/t11-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8977 kcal/mol

Physical Properties
Molecular Weight: 230.307 g/mol	logS: -2.99038	SlogP: 2.80347	Reactive groups: 1

Topological Properties
Globularity: 0.0634382	Sterimol/B1: 2.24912	Sterimol/B2: 3.06377	Sterimol/B3: 3.38839
Sterimol/B4: 6.1439	Sterimol/L: 14.1812

Surface and Volume Properties
Accessible surface: 463.64	Positive charged surface: 306.703	Negative charged surface: 156.937	Volume: 239.375
Hydrophobic surface: 404.643	Hydrophilic surface: 58.997

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

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

MMs02394914
NCID-ZINC04706298