MMsINC Database Search


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MMsINC code: MMs02209128

Type: Neutral
Formula: C₁₆H₁₄O₅

SMILES:

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

InChI:

InChI=1/C16H14O5/c1-4-19-16(18)14-9(3)13-11(20-14)6-5-10-8(2)7-12(17)21-15(10)13/h5-7H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3206 kcal/mol

Physical Properties
Molecular Weight: 286.283 g/mol	logS: -5.56906	SlogP: 3.24022	Reactive groups: 0

Topological Properties
Globularity: 0.011139	Sterimol/B1: 2.51243	Sterimol/B2: 2.51305	Sterimol/B3: 3.51859
Sterimol/B4: 6.15343	Sterimol/L: 16.5862

Surface and Volume Properties
Accessible surface: 510.248	Positive charged surface: 312.539	Negative charged surface: 192.354	Volume: 259.5
Hydrophobic surface: 384.753	Hydrophilic surface: 125.495

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.