MMsINC Database Search


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MMsINC code: MMs02677449

Type: Neutral
Formula: C₁₄H₁₄O₅

SMILES:

o1c2c(cc(OC(=O)CC)cc2)c(C(OC)=O)c1C

InChI:

InChI=1/C14H14O5/c1-4-12(15)19-9-5-6-11-10(7-9)13(8(2)18-11)14(16)17-3/h5-7H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2618 kcal/mol

Physical Properties
Molecular Weight: 262.261 g/mol	logS: -4.08062	SlogP: 2.84322	Reactive groups: 0

Topological Properties
Globularity: 0.0500866	Sterimol/B1: 2.35957	Sterimol/B2: 3.85505	Sterimol/B3: 4.35366
Sterimol/B4: 6.13392	Sterimol/L: 14.4404

Surface and Volume Properties
Accessible surface: 511.019	Positive charged surface: 318.203	Negative charged surface: 186.934	Volume: 246.625
Hydrophobic surface: 407.817	Hydrophilic surface: 103.202

Pharmacophoric Properties
Hydrogen bond donors: 0	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.