MMsINC Database Search


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MMsINC code: MMs01821835

Type: Neutral
Formula: C₁₇H₂₅NO₃

SMILES:

O1CCN(CC1)Cc1cc(cc(OCCCC)c1)C(=O)C

InChI:

InChI=1/C17H25NO3/c1-3-4-7-21-17-11-15(10-16(12-17)14(2)19)13-18-5-8-20-9-6-18/h10-12H,3-9,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8618 kcal/mol

Physical Properties
Molecular Weight: 291.391 g/mol	logS: -2.95466	SlogP: 3.1667	Reactive groups: 0

Topological Properties
Globularity: 0.0664119	Sterimol/B1: 2.33239	Sterimol/B2: 3.48099	Sterimol/B3: 4.02763
Sterimol/B4: 8.17287	Sterimol/L: 16.9628

Surface and Volume Properties
Accessible surface: 581.754	Positive charged surface: 442.593	Negative charged surface: 139.161	Volume: 301.125
Hydrophobic surface: 491.264	Hydrophilic surface: 90.49

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

MMs01821836
IBS-ZINC02275935