MMsINC Database Search


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MMsINC code: MMs02237261

Type: Neutral
Formula: C₁₅H₁₇NO₆

SMILES:

O(C(=O)C)c1cc2CC(Nc2cc1OC(=O)C)(C(OC)=O)C

InChI:

InChI=1/C15H17NO6/c1-8(17)21-12-5-10-7-15(3,14(19)20-4)16-11(10)6-13(12)22-9(2)18/h5-6,16H,7H2,1-4H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.283 kcal/mol

Physical Properties
Molecular Weight: 307.302 g/mol	logS: -2.80763	SlogP: 1.43687	Reactive groups: 0

Topological Properties
Globularity: 0.0822146	Sterimol/B1: 2.10916	Sterimol/B2: 3.04633	Sterimol/B3: 4.21264
Sterimol/B4: 7.60422	Sterimol/L: 14.9971

Surface and Volume Properties
Accessible surface: 561.075	Positive charged surface: 365.631	Negative charged surface: 195.443	Volume: 277.75
Hydrophobic surface: 421.416	Hydrophilic surface: 139.659

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.