MMsINC Database Search


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MMsINC code: MMs02792317

Type: Neutral
Formula: C₁₆H₁₆O

SMILES:

O=Cc1cc(ccc1)-c1cc(ccc1)CCC

InChI:

InChI=1/C16H16O/c1-2-5-13-6-3-8-15(10-13)16-9-4-7-14(11-16)12-17/h3-4,6-12H,2,5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5349 kcal/mol

Physical Properties
Molecular Weight: 224.303 g/mol	logS: -5.32173	SlogP: 4.11857	Reactive groups: 1

Topological Properties
Globularity: 0.0271527	Sterimol/B1: 2.44639	Sterimol/B2: 3.20076	Sterimol/B3: 3.57112
Sterimol/B4: 6.47537	Sterimol/L: 15.515

Surface and Volume Properties
Accessible surface: 472.124	Positive charged surface: 271.625	Negative charged surface: 190.142	Volume: 241.5
Hydrophobic surface: 386.503	Hydrophilic surface: 85.621

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.