MMsINC Database Search


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MMsINC code: MMs02180750

Type: Neutral
Formula: C₁₁H₁₃NO₄

SMILES:

Oc1cc2c(cc1O)CCNC2(C(O)=O)C

InChI:

InChI=1/C11H13NO4/c1-11(10(15)16)7-5-9(14)8(13)4-6(7)2-3-12-11/h4-5,12-14H,2-3H2,1H3,(H,15,16)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9656 kcal/mol

Physical Properties
Molecular Weight: 223.228 g/mol	logS: -0.9084	SlogP: 0.85477	Reactive groups: 0

Topological Properties
Globularity: 0.20923	Sterimol/B1: 2.05871	Sterimol/B2: 3.83559	Sterimol/B3: 5.31753
Sterimol/B4: 5.35381	Sterimol/L: 10.4041

Surface and Volume Properties
Accessible surface: 397.042	Positive charged surface: 265.449	Negative charged surface: 131.593	Volume: 198.25
Hydrophobic surface: 184.295	Hydrophilic surface: 212.747

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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.