MMsINC Database Search


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MMsINC code: MMs01663302

Type: Neutral
Formula: C₂₄H₂₁NO₅

SMILES:

o1c2cc(NC(=O)C(OC(=O)c3ccc(cc3)C)C)c(OC)cc2c2c1cccc2

InChI:

InChI=1/C24H21NO5/c1-14-8-10-16(11-9-14)24(27)29-15(2)23(26)25-19-13-21-18(12-22(19)28-3)17-6-4-5-7-20(17)30-21/h4-13,15H,1-3H3,(H,25,26)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.289 kcal/mol

Physical Properties
Molecular Weight: 403.434 g/mol	logS: -7.90656	SlogP: 5.08702	Reactive groups: 0

Topological Properties
Globularity: 0.0211093	Sterimol/B1: 2.5033	Sterimol/B2: 3.66223	Sterimol/B3: 3.77911
Sterimol/B4: 8.67434	Sterimol/L: 21.0485

Surface and Volume Properties
Accessible surface: 706.845	Positive charged surface: 428.555	Negative charged surface: 267.413	Volume: 386.25
Hydrophobic surface: 605.433	Hydrophilic surface: 101.412

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.