MMsINC Database Search


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MMsINC code: MMs03669202

Type: Tautomer
Formula: C₂₄H₂₅NO₅

SMILES:

o1nc(c2c1CC(CC2=O)c1ccccc1)CCC(=O)C=1C(=O)CC(CC=1O)(C)C

InChI:

InChI=1/C24H25NO5/c1-24(2)12-19(28)23(20(29)13-24)17(26)9-8-16-22-18(27)10-15(11-21(22)30-25-16)14-6-4-3-5-7-14/h3-7,15,28H,8-13H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7101 kcal/mol

Physical Properties
Molecular Weight: 407.466 g/mol	logS: -4.32573	SlogP: 4.29014	Reactive groups: 1

Topological Properties
Globularity: 0.0413212	Sterimol/B1: 2.29094	Sterimol/B2: 3.65585	Sterimol/B3: 4.94002
Sterimol/B4: 5.7052	Sterimol/L: 20.3727

Surface and Volume Properties
Accessible surface: 676.029	Positive charged surface: 384.869	Negative charged surface: 291.16	Volume: 386.375
Hydrophobic surface: 494.232	Hydrophilic surface: 181.797

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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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Parent related molecule:

MMs03669201
PUBCHEM-ZINC06308387