MMsINC Database Search


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MMsINC code: MMs01734137

Type: Neutral
Formula: C₁₀H₁₃NO₄

SMILES:

Oc1cc(ccc1O)CC(N)C(OC)=O

InChI:

InChI=1/C10H13NO4/c1-15-10(14)7(11)4-6-2-3-8(12)9(13)5-6/h2-3,5,7,12-13H,4,11H2,1H3/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4004 kcal/mol

Physical Properties
Molecular Weight: 211.217 g/mol	logS: -0.79554	SlogP: 0.14057	Reactive groups: 0

Topological Properties
Globularity: 0.0475871	Sterimol/B1: 2.70491	Sterimol/B2: 3.32299	Sterimol/B3: 3.52123
Sterimol/B4: 4.24241	Sterimol/L: 13.6607

Surface and Volume Properties
Accessible surface: 426.246	Positive charged surface: 293.142	Negative charged surface: 133.105	Volume: 196.625
Hydrophobic surface: 245.904	Hydrophilic surface: 180.342

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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.