MMsINC Database Search


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MMsINC code: MMs02263387

Type: Neutral
Formula: C₂₀H₂₅NO₄

SMILES:

O(Cc1ccccc1)c1cc(ccc1)C(NC(OC(C)(C)C)=O)CO

InChI:

InChI=1/C20H25NO4/c1-20(2,3)25-19(23)21-18(13-22)16-10-7-11-17(12-16)24-14-15-8-5-4-6-9-15/h4-12,18,22H,13-14H2,1-3H3,(H,21,23)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1892 kcal/mol

Physical Properties
Molecular Weight: 343.423 g/mol	logS: -4.2052	SlogP: 4.1856	Reactive groups: 0

Topological Properties
Globularity: 0.0642896	Sterimol/B1: 2.42636	Sterimol/B2: 3.71837	Sterimol/B3: 4.41535
Sterimol/B4: 7.68334	Sterimol/L: 19.4311

Surface and Volume Properties
Accessible surface: 658.025	Positive charged surface: 425.925	Negative charged surface: 232.1	Volume: 346.375
Hydrophobic surface: 518.787	Hydrophilic surface: 139.238

Pharmacophoric Properties
Hydrogen bond donors: 2	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.