MMsINC Database Search


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MMsINC code: MMs00395930

Type: Neutral
Formula: C₁₈H₁₄O₅

SMILES:

Oc1c2c(ccc1C(OC(C)C)=O)C(=O)c1c(cccc1)C2=O

InChI:

InChI=1/C18H14O5/c1-9(2)23-18(22)13-8-7-12-14(17(13)21)16(20)11-6-4-3-5-10(11)15(12)19/h3-9,21H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2405 kcal/mol

Physical Properties
Molecular Weight: 310.305 g/mol	logS: -4.5592	SlogP: 2.7328	Reactive groups: 0

Topological Properties
Globularity: 0.0223488	Sterimol/B1: 2.09946	Sterimol/B2: 3.5238	Sterimol/B3: 4.52197
Sterimol/B4: 5.20199	Sterimol/L: 17.1763

Surface and Volume Properties
Accessible surface: 529.517	Positive charged surface: 312.601	Negative charged surface: 216.916	Volume: 282.125
Hydrophobic surface: 364.264	Hydrophilic surface: 165.253

Pharmacophoric Properties
Hydrogen bond donors: 1	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.