MMsINC Database Search


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MMsINC code: MMs02253350

Type: Neutral
Formula: C₁₆H₁₂O₃

SMILES:

O(C(=O)C)c1c2c(c3c(cccc3)c1O)cccc2

InChI:

InChI=1/C16H12O3/c1-10(17)19-16-14-9-5-3-7-12(14)11-6-2-4-8-13(11)15(16)18/h2-9,18H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0899 kcal/mol

Physical Properties
Molecular Weight: 252.269 g/mol	logS: -5.13221	SlogP: 3.6239	Reactive groups: 0

Topological Properties
Globularity: 0.027075	Sterimol/B1: 2.81131	Sterimol/B2: 3.00878	Sterimol/B3: 3.53962
Sterimol/B4: 7.28434	Sterimol/L: 13.0587

Surface and Volume Properties
Accessible surface: 455.624	Positive charged surface: 227.932	Negative charged surface: 207.801	Volume: 238.125
Hydrophobic surface: 386.196	Hydrophilic surface: 69.428

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.