MMsINC Database Search


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MMsINC code: MMs03181049

Type: Neutral
Formula: C₁₄H₁₆O₂

SMILES:

O=C1C(CCCC1C=O)Cc1ccccc1

InChI:

InChI=1/C14H16O2/c15-10-13-8-4-7-12(14(13)16)9-11-5-2-1-3-6-11/h1-3,5-6,10,12-13H,4,7-9H2/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.0949 kcal/mol

Physical Properties
Molecular Weight: 216.28 g/mol	logS: -2.36437	SlogP: 2.41337	Reactive groups: 1

Topological Properties
Globularity: 0.143509	Sterimol/B1: 2.61366	Sterimol/B2: 3.70702	Sterimol/B3: 3.92434
Sterimol/B4: 4.51592	Sterimol/L: 12.712

Surface and Volume Properties
Accessible surface: 427.213	Positive charged surface: 258.037	Negative charged surface: 169.176	Volume: 222
Hydrophobic surface: 337.112	Hydrophilic surface: 90.101

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: no related molecules available.