MMsINC Database Search


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MMsINC code: MMs02253855

Type: Neutral
Formula: C₁₇H₁₈O

SMILES:

O=C(c1c(cc(cc1C)C)C)c1ccccc1C

InChI:

InChI=1/C17H18O/c1-11-9-13(3)16(14(4)10-11)17(18)15-8-6-5-7-12(15)2/h5-10H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.476 kcal/mol

Physical Properties
Molecular Weight: 238.33 g/mol	logS: -5.35337	SlogP: 4.15128	Reactive groups: 0

Topological Properties
Globularity: 0.201628	Sterimol/B1: 2.29608	Sterimol/B2: 3.83458	Sterimol/B3: 5.12879
Sterimol/B4: 6.04469	Sterimol/L: 13.5514

Surface and Volume Properties
Accessible surface: 475.721	Positive charged surface: 282.879	Negative charged surface: 192.842	Volume: 257.125
Hydrophobic surface: 460.551	Hydrophilic surface: 15.17

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.