MMsINC Database Search


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MMsINC code: MMs02247750

Type: Neutral
Formula: C₁₆H₁₄O

SMILES:

O=C1CCCc2c1cc1CCc3c1c2ccc3

InChI:

InChI=1/C16H14O/c17-15-6-2-4-12-13-5-1-3-10-7-8-11(16(10)13)9-14(12)15/h1,3,5,9H,2,4,6-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1893 kcal/mol

Physical Properties
Molecular Weight: 222.287 g/mol	logS: -4.99448	SlogP: 3.45731	Reactive groups: 0

Topological Properties
Globularity: 0.0402386	Sterimol/B1: 2.54232	Sterimol/B2: 2.83595	Sterimol/B3: 3.03116
Sterimol/B4: 7.19057	Sterimol/L: 11.7883

Surface and Volume Properties
Accessible surface: 422.535	Positive charged surface: 262.31	Negative charged surface: 149.153	Volume: 223.625
Hydrophobic surface: 384.118	Hydrophilic surface: 38.417

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.