MMsINC Database Search


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MMsINC code: MMs03814652

Type: Neutral
Formula: C₁₈H₂₁NO₄

SMILES:

O=C1N(CC(OCc2ccccc2)=O)C(=O)CC2(C1)CCCC2

InChI:

InChI=1/C18H21NO4/c20-15-10-18(8-4-5-9-18)11-16(21)19(15)12-17(22)23-13-14-6-2-1-3-7-14/h1-3,6-7H,4-5,8-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4557 kcal/mol

Physical Properties
Molecular Weight: 315.369 g/mol	logS: -4.29379	SlogP: 2.7056	Reactive groups: 1

Topological Properties
Globularity: 0.0749568	Sterimol/B1: 3.68099	Sterimol/B2: 4.12926	Sterimol/B3: 4.16079
Sterimol/B4: 4.35828	Sterimol/L: 17.7016

Surface and Volume Properties
Accessible surface: 565.016	Positive charged surface: 360.087	Negative charged surface: 204.929	Volume: 303.75
Hydrophobic surface: 462.422	Hydrophilic surface: 102.594

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

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.