MMsINC Database Search


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MMsINC code: MMs02577816

Type: Neutral
Formula: C₂₁H₂₁NO₄

SMILES:

O=C1N(CC(C1)C(OC(C(=O)c1ccccc1)C)=O)Cc1ccccc1

InChI:

InChI=1/C21H21NO4/c1-15(20(24)17-10-6-3-7-11-17)26-21(25)18-12-19(23)22(14-18)13-16-8-4-2-5-9-16/h2-11,15,18H,12-14H2,1H3/t15-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0477 kcal/mol

Physical Properties
Molecular Weight: 351.402 g/mol	logS: -4.04689	SlogP: 3.1161	Reactive groups: 0

Topological Properties
Globularity: 0.0527551	Sterimol/B1: 2.28472	Sterimol/B2: 4.30418	Sterimol/B3: 5.02014
Sterimol/B4: 5.40434	Sterimol/L: 18.5131

Surface and Volume Properties
Accessible surface: 631.541	Positive charged surface: 370.636	Negative charged surface: 260.904	Volume: 345.375
Hydrophobic surface: 503.779	Hydrophilic surface: 127.762

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.