MMsINC Database Search


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MMsINC code: MMs03245007

Type: Neutral
Formula: C₁₇H₁₂O₄

SMILES:

O(C(=O)C)c1c2c(ccc1C)C(=O)c1c(cccc1)C2=O

InChI:

InChI=1/C17H12O4/c1-9-7-8-13-14(17(9)21-10(2)18)16(20)12-6-4-3-5-11(12)15(13)19/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3945 kcal/mol

Physical Properties
Molecular Weight: 280.279 g/mol	logS: -4.39899	SlogP: 2.69572	Reactive groups: 0

Topological Properties
Globularity: 0.0273425	Sterimol/B1: 2.1563	Sterimol/B2: 3.70858	Sterimol/B3: 4.03625
Sterimol/B4: 6.51758	Sterimol/L: 13.3256

Surface and Volume Properties
Accessible surface: 487.713	Positive charged surface: 263.502	Negative charged surface: 224.211	Volume: 257.25
Hydrophobic surface: 400.721	Hydrophilic surface: 86.992

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.