MMsINC Database Search


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MMsINC code: MMs00465756

Type: Neutral
Formula: C₁₆H₁₈O₂

SMILES:

O(C(CCC)c1cc2c(cc1)cccc2)C(=O)C

InChI:

InChI=1/C16H18O2/c1-3-6-16(18-12(2)17)15-10-9-13-7-4-5-8-14(13)11-15/h4-5,7-11,16H,3,6H2,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6374 kcal/mol

Physical Properties
Molecular Weight: 242.318 g/mol	logS: -4.69605	SlogP: 4.3396	Reactive groups: 0

Topological Properties
Globularity: 0.120621	Sterimol/B1: 2.3985	Sterimol/B2: 3.06472	Sterimol/B3: 4.54107
Sterimol/B4: 7.65695	Sterimol/L: 14.161

Surface and Volume Properties
Accessible surface: 498.134	Positive charged surface: 296.408	Negative charged surface: 190.588	Volume: 255.125
Hydrophobic surface: 447.486	Hydrophilic surface: 50.648

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.