MMsINC Database Search


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MMsINC code: MMs02180808

Type: Neutral
Formula: C₁₀H₁₅NO₃

SMILES:

O(C)c1cc(ccc1O)CNCCO

InChI:

InChI=1/C10H15NO3/c1-14-10-6-8(2-3-9(10)13)7-11-4-5-12/h2-3,6,11-13H,4-5,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.94 kcal/mol

Physical Properties
Molecular Weight: 197.234 g/mol	logS: -0.61127	SlogP: 0.7491	Reactive groups: 0

Topological Properties
Globularity: 0.0902383	Sterimol/B1: 2.18046	Sterimol/B2: 3.19164	Sterimol/B3: 3.44752
Sterimol/B4: 7.18323	Sterimol/L: 12.7563

Surface and Volume Properties
Accessible surface: 436.451	Positive charged surface: 344.959	Negative charged surface: 91.4913	Volume: 196
Hydrophobic surface: 307.68	Hydrophilic surface: 128.771

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02180809
MDPI-ZINC03847320