MMsINC Database Search


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MMsINC code: MMs01290601

Type: Neutral
Formula: C₁₆H₁₂O₄

SMILES:

OC1(c2cc(ccc2O)C)C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C16H12O4/c1-9-6-7-13(17)12(8-9)16(20)14(18)10-4-2-3-5-11(10)15(16)19/h2-8,17,20H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1568 kcal/mol

Physical Properties
Molecular Weight: 268.268 g/mol	logS: -3.82087	SlogP: 2.27892	Reactive groups: 0

Topological Properties
Globularity: 0.113003	Sterimol/B1: 3.88549	Sterimol/B2: 3.99598	Sterimol/B3: 4.18336
Sterimol/B4: 5.04712	Sterimol/L: 13.9983

Surface and Volume Properties
Accessible surface: 465.802	Positive charged surface: 239.951	Negative charged surface: 225.851	Volume: 246.25
Hydrophobic surface: 337.918	Hydrophilic surface: 127.884

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.