MMsINC Database Search


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MMsINC code: MMs01429987

Type: Neutral
Formula: C₁₉H₁₅NO₅

SMILES:

Oc1cc(O)ccc1C(OCC(=O)Nc1cc2c(cc1)cccc2)=O

InChI:

InChI=1/C19H15NO5/c21-15-7-8-16(17(22)10-15)19(24)25-11-18(23)20-14-6-5-12-3-1-2-4-13(12)9-14/h1-10,21-22H,11H2,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.685 kcal/mol

Physical Properties
Molecular Weight: 337.331 g/mol	logS: -4.91702	SlogP: 3.0465	Reactive groups: 0

Topological Properties
Globularity: 0.0137232	Sterimol/B1: 2.48584	Sterimol/B2: 3.3816	Sterimol/B3: 3.38738
Sterimol/B4: 5.07395	Sterimol/L: 19.3558

Surface and Volume Properties
Accessible surface: 595.694	Positive charged surface: 342.862	Negative charged surface: 241.349	Volume: 305.625
Hydrophobic surface: 422.495	Hydrophilic surface: 173.199

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.