MMsINC Database Search


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MMsINC code: MMs03540698

Type: Neutral
Formula: C₁₆H₁₂O₂

SMILES:

OC1C=C2C=Cc3c4c2c(ccc4ccc3)C1O

InChI:

InChI=1/C16H12O2/c17-13-8-11-5-4-9-2-1-3-10-6-7-12(16(13)18)15(11)14(9)10/h1-8,13,16-18H/t13-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8022 kcal/mol

Physical Properties
Molecular Weight: 236.27 g/mol	logS: -4.09727	SlogP: 2.7534	Reactive groups: 0

Topological Properties
Globularity: 0.0425247	Sterimol/B1: 3.05922	Sterimol/B2: 3.40099	Sterimol/B3: 4.78753
Sterimol/B4: 5.06904	Sterimol/L: 12.6694

Surface and Volume Properties
Accessible surface: 423.465	Positive charged surface: 241.847	Negative charged surface: 170.547	Volume: 227.375
Hydrophobic surface: 324.145	Hydrophilic surface: 99.32

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.