MMsINC Database Search


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MMsINC code: MMs00483988

Type: Neutral
Formula: C₂₁H₂₅NO₄

SMILES:

O(Cc1ccccc1)C(=O)C(NC(OC(C)(C)C)=O)Cc1ccccc1

InChI:

InChI=1/C21H25NO4/c1-21(2,3)26-20(24)22-18(14-16-10-6-4-7-11-16)19(23)25-15-17-12-8-5-9-13-17/h4-13,18H,14-15H2,1-3H3,(H,22,24)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3207 kcal/mol

Physical Properties
Molecular Weight: 355.434 g/mol	logS: -4.827	SlogP: 4.13217	Reactive groups: 0

Topological Properties
Globularity: 0.0742273	Sterimol/B1: 2.34078	Sterimol/B2: 3.05652	Sterimol/B3: 5.2129
Sterimol/B4: 7.17381	Sterimol/L: 17.817

Surface and Volume Properties
Accessible surface: 630.818	Positive charged surface: 396.751	Negative charged surface: 234.067	Volume: 355.625
Hydrophobic surface: 517.215	Hydrophilic surface: 113.603

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.