MMsINC Database Search


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MMsINC code: MMs02869192

Type: Neutral
Formula: C₂₁H₂₅NO₄

SMILES:

Oc1ccc(NC(=O)C(C)c2ccc(cc2)CC(C)C)cc1C(OC)=O

InChI:

InChI=1/C21H25NO4/c1-13(2)11-15-5-7-16(8-6-15)14(3)20(24)22-17-9-10-19(23)18(12-17)21(25)26-4/h5-10,12-14,23H,11H2,1-4H3,(H,22,24)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.62 kcal/mol

Physical Properties
Molecular Weight: 355.434 g/mol	logS: -5.65747	SlogP: 4.11947	Reactive groups: 0

Topological Properties
Globularity: 0.0562072	Sterimol/B1: 2.37106	Sterimol/B2: 5.19413	Sterimol/B3: 5.64132
Sterimol/B4: 6.53854	Sterimol/L: 18.4673

Surface and Volume Properties
Accessible surface: 662.169	Positive charged surface: 453.742	Negative charged surface: 208.427	Volume: 355.875
Hydrophobic surface: 497.327	Hydrophilic surface: 164.842

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.