MMsINC Database Search


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MMsINC code: MMs01982760

Type: Neutral
Formula: C₂₄H₁₉NO₅

SMILES:

O(C(=O)c1cc(OC)ccc1)c1ccc(cc1)CCN1C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C24H19NO5/c1-29-19-6-4-5-17(15-19)24(28)30-18-11-9-16(10-12-18)13-14-25-22(26)20-7-2-3-8-21(20)23(25)27/h2-12,15H,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8424 kcal/mol

Physical Properties
Molecular Weight: 401.418 g/mol	logS: -5.92854	SlogP: 3.75307	Reactive groups: 0

Topological Properties
Globularity: 0.0221005	Sterimol/B1: 2.20899	Sterimol/B2: 3.15344	Sterimol/B3: 4.70998
Sterimol/B4: 4.76294	Sterimol/L: 23.5515

Surface and Volume Properties
Accessible surface: 692.148	Positive charged surface: 408.495	Negative charged surface: 283.653	Volume: 376.625
Hydrophobic surface: 574.327	Hydrophilic surface: 117.821

Pharmacophoric Properties
Hydrogen bond donors: 0	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.