MMsINC Database Search


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MMsINC code: MMs02266701

Type: Neutral
Formula: C₁₄H₁₂O₅

SMILES:

Oc1c2c(C(=O)C=C(C(O)CC=C)C2=O)c(O)cc1

InChI:

InChI=1/C14H12O5/c1-2-3-8(15)7-6-11(18)12-9(16)4-5-10(17)13(12)14(7)19/h2,4-6,8,15-17H,1,3H2/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2479 kcal/mol

Physical Properties
Molecular Weight: 260.245 g/mol	logS: -2.42411	SlogP: 1.3402	Reactive groups: 1

Topological Properties
Globularity: 0.0651069	Sterimol/B1: 2.30397	Sterimol/B2: 4.48178	Sterimol/B3: 4.72587
Sterimol/B4: 4.94463	Sterimol/L: 14.5481

Surface and Volume Properties
Accessible surface: 458.156	Positive charged surface: 263.335	Negative charged surface: 194.822	Volume: 232.875
Hydrophobic surface: 231.532	Hydrophilic surface: 226.624

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.