MMsINC Database Search


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MMsINC code: MMs02842398

Type: Neutral
Formula: C₂₀H₁₄O

SMILES:

OC1CC=Cc2c1cc1c3c4c(ccc23)cccc4cc1

InChI:

InChI=1/C20H14O/c21-18-6-2-5-15-16-10-9-13-4-1-3-12-7-8-14(11-17(15)18)20(16)19(12)13/h1-5,7-11,18,21H,6H2/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0897 kcal/mol

Physical Properties
Molecular Weight: 270.331 g/mol	logS: -6.75118	SlogP: 5.1298	Reactive groups: 0

Topological Properties
Globularity: 0.0238715	Sterimol/B1: 3.22049	Sterimol/B2: 3.23717	Sterimol/B3: 4.42773
Sterimol/B4: 5.61648	Sterimol/L: 14.1783

Surface and Volume Properties
Accessible surface: 476.731	Positive charged surface: 251.341	Negative charged surface: 192.177	Volume: 265.875
Hydrophobic surface: 415.907	Hydrophilic surface: 60.824

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.