MMsINC Database Search


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MMsINC code: MMs00490167

Type: Neutral
Formula: C₁₅H₁₄O₄

SMILES:

O1c2c(ccc3oc(C(O)C)c(c23)C)C(=CC1=O)C

InChI:

InChI=1/C15H14O4/c1-7-6-12(17)19-15-10(7)4-5-11-13(15)8(2)14(18-11)9(3)16/h4-6,9,16H,1-3H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.81 kcal/mol

Physical Properties
Molecular Weight: 258.273 g/mol	logS: -4.95835	SlogP: 3.21232	Reactive groups: 0

Topological Properties
Globularity: 0.0383087	Sterimol/B1: 3.10405	Sterimol/B2: 3.26763	Sterimol/B3: 3.85806
Sterimol/B4: 6.14407	Sterimol/L: 14.2262

Surface and Volume Properties
Accessible surface: 467.313	Positive charged surface: 269.527	Negative charged surface: 191.675	Volume: 242.375
Hydrophobic surface: 334.739	Hydrophilic surface: 132.574

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