MMsINC Database Search


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MMsINC code: MMs01739126

Type: Neutral
Formula: C₁₇H₂₆NO₄+

SMILES:

O1CC[N+](CC1)(CC(OC(=O)C)COCc1ccccc1)C

InChI:

InChI=1/C17H26NO4/c1-15(19)22-17(12-18(2)8-10-20-11-9-18)14-21-13-16-6-4-3-5-7-16/h3-7,17H,8-14H2,1-2H3/q+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.753 kcal/mol

Physical Properties
Molecular Weight: 308.398 g/mol	logS: -1.9756	SlogP: 1.8781	Reactive groups: 0

Topological Properties
Globularity: 0.087521	Sterimol/B1: 1.99025	Sterimol/B2: 3.12942	Sterimol/B3: 4.32711
Sterimol/B4: 7.20697	Sterimol/L: 16.6685

Surface and Volume Properties
Accessible surface: 567.678	Positive charged surface: 422.576	Negative charged surface: 145.102	Volume: 313.5
Hydrophobic surface: 500.508	Hydrophilic surface: 67.17

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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.