MMsINC Database Search


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MMsINC code: MMs03522525

Type: Neutral
Formula: C₁₄H₁₂O₄

SMILES:

O1c2c(cc3c(oc(c3)C)c2OC)C(=CC1=O)C

InChI:

InChI=1/C14H12O4/c1-7-4-11(15)18-13-10(7)6-9-5-8(2)17-12(9)14(13)16-3/h4-6H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5095 kcal/mol

Physical Properties
Molecular Weight: 244.246 g/mol	logS: -4.9105	SlogP: 3.07212	Reactive groups: 0

Topological Properties
Globularity: 0.0303239	Sterimol/B1: 2.11133	Sterimol/B2: 2.43527	Sterimol/B3: 2.8664
Sterimol/B4: 8.26024	Sterimol/L: 12.9515

Surface and Volume Properties
Accessible surface: 453.094	Positive charged surface: 279.219	Negative charged surface: 168.031	Volume: 226.5
Hydrophobic surface: 375.647	Hydrophilic surface: 77.447

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.