MMsINC Database Search


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MMsINC code: MMs02269731

Type: Neutral
Formula: C₁₆H₁₄O

SMILES:

OC1C2c3c(C(C1)c1c2cccc1)cccc3

InChI:

InChI=1/C16H14O/c17-15-9-14-10-5-1-3-7-12(10)16(15)13-8-4-2-6-11(13)14/h1-8,14-17H,9H2/t14-,15-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3412 kcal/mol

Physical Properties
Molecular Weight: 222.287 g/mol	logS: -3.24243	SlogP: 3.0284	Reactive groups: 0

Topological Properties
Globularity: 0.389745	Sterimol/B1: 2.17649	Sterimol/B2: 3.85245	Sterimol/B3: 4.06584
Sterimol/B4: 6.52469	Sterimol/L: 11.1872

Surface and Volume Properties
Accessible surface: 427.839	Positive charged surface: 264.986	Negative charged surface: 162.852	Volume: 225.25
Hydrophobic surface: 382.552	Hydrophilic surface: 45.287

Pharmacophoric Properties
Hydrogen bond donors: 1	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.