MMsINC Database Search


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MMsINC code: MMs02855955

Type: Neutral
Formula: C₁₈H₁₂O₃

SMILES:

O1C2=C1c1c(cc3c(c4c(cc3)cccc4)c1)C(O)C2O

InChI:

InChI=1/C18H12O3/c19-15-13-7-10-6-5-9-3-1-2-4-11(9)12(10)8-14(13)17-18(21-17)16(15)20/h1-8,15-16,19-20H/t15-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=205.699 kcal/mol

Physical Properties
Molecular Weight: 276.291 g/mol	logS: -5.54661	SlogP: 3.1952	Reactive groups: 0

Topological Properties
Globularity: 0.0443427	Sterimol/B1: 3.42775	Sterimol/B2: 3.61756	Sterimol/B3: 4.0475
Sterimol/B4: 5.43714	Sterimol/L: 14.4039

Surface and Volume Properties
Accessible surface: 477.376	Positive charged surface: 244.363	Negative charged surface: 211.397	Volume: 256.375
Hydrophobic surface: 382.956	Hydrophilic surface: 94.42

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.