MMsINC Database Search


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MMsINC code: MMs00101275

Type: Neutral
Formula: C₁₄H₁₂O₅

SMILES:

o1c(ccc1COc1ccc(cc1)C=O)C(OC)=O

InChI:

InChI=1/C14H12O5/c1-17-14(16)13-7-6-12(19-13)9-18-11-4-2-10(8-15)3-5-11/h2-8H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4608 kcal/mol

Physical Properties
Molecular Weight: 260.245 g/mol	logS: -3.49549	SlogP: 2.7241	Reactive groups: 1

Topological Properties
Globularity: 0.0559916	Sterimol/B1: 2.48673	Sterimol/B2: 3.12163	Sterimol/B3: 4.17598
Sterimol/B4: 6.39137	Sterimol/L: 16.9289

Surface and Volume Properties
Accessible surface: 506.835	Positive charged surface: 314.594	Negative charged surface: 192.241	Volume: 239
Hydrophobic surface: 373.804	Hydrophilic surface: 133.031

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.