MMsINC Database Search


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MMsINC code: MMs01469809

Type: Neutral
Formula: C₂₄H₂₃NO₄

SMILES:

O(Cc1ccccc1)c1ccccc1C(OCC(=O)NC(C)c1ccccc1)=O

InChI:

InChI=1/C24H23NO4/c1-18(20-12-6-3-7-13-20)25-23(26)17-29-24(27)21-14-8-9-15-22(21)28-16-19-10-4-2-5-11-19/h2-15,18H,16-17H2,1H3,(H,25,26)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.699 kcal/mol

Physical Properties
Molecular Weight: 389.451 g/mol	logS: -5.85257	SlogP: 4.6617	Reactive groups: 0

Topological Properties
Globularity: 0.0425252	Sterimol/B1: 2.14264	Sterimol/B2: 5.42392	Sterimol/B3: 5.7932
Sterimol/B4: 7.79341	Sterimol/L: 18.1492

Surface and Volume Properties
Accessible surface: 727.114	Positive charged surface: 424.815	Negative charged surface: 302.299	Volume: 385.75
Hydrophobic surface: 631.787	Hydrophilic surface: 95.327

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.