MMsINC Database Search


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MMsINC code: MMs02300868

Type: Neutral
Formula: C₁₆H₁₄O

SMILES:

o1c2CCCCc2c2c3c(ccc12)cccc3

InChI:

InChI=1/C16H14O/c1-2-6-12-11(5-1)9-10-15-16(12)13-7-3-4-8-14(13)17-15/h1-2,5-6,9-10H,3-4,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1345 kcal/mol

Physical Properties
Molecular Weight: 222.287 g/mol	logS: -5.7969	SlogP: 4.46474	Reactive groups: 0

Topological Properties
Globularity: 0.0285524	Sterimol/B1: 2.91517	Sterimol/B2: 2.99031	Sterimol/B3: 3.34601
Sterimol/B4: 6.54623	Sterimol/L: 12.9415

Surface and Volume Properties
Accessible surface: 431.537	Positive charged surface: 264.613	Negative charged surface: 149.194	Volume: 226.25
Hydrophobic surface: 419.662	Hydrophilic surface: 11.875

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.